Molecule SMILES: [NH3+]C1CC(CC([O-])=O)C1
Rotational constants A, B, C (GHz): 2.77297, 1.1965, 0.97815
Dipole moment mu (Debye): 6.7695
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0424
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1251.7553
Zero-point vibrational energy (Hartree): 0.171808
Internal energy at 0 K (Hartree): -440.307297
Internal energy at 298.15 K (Hartree): -440.29848
Enthalpy at 298.15 K (Hartree): -440.297536
Free energy at 298.15 K (Hartree): -440.341845
Heat capacity at 298.15 K (cal/mol K): 33.25
Atomization energy at 0 K (kcal/mol): -1889.2055782871
Atomization energy at 298.15 K (kcal/mol): -1901.4476513681
Atomization enthalpy at 298.15 K (kcal/mol): -1912.709555391
Atomization free energy at 298.15 K (kcal/mol): -1754.3802495651