Molecule SMILES: [O-]C(=O)CC[NH2+]C1CC1
Rotational constants A, B, C (GHz): 4.78789, 0.71486, 0.65125
Dipole moment mu (Debye): 6.2763
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1703.8984
Zero-point vibrational energy (Hartree): 0.17128
Internal energy at 0 K (Hartree): -440.300846
Internal energy at 298.15 K (Hartree): -440.291667
Enthalpy at 298.15 K (Hartree): -440.290722
Free energy at 298.15 K (Hartree): -440.335942
Heat capacity at 298.15 K (cal/mol K): 33.658
Atomization energy at 0 K (kcal/mol): -1885.157517728
Atomization energy at 298.15 K (kcal/mol): -1897.172432551
Atomization enthalpy at 298.15 K (kcal/mol): -1908.433709065
Atomization free energy at 298.15 K (kcal/mol): -1750.676063938