Molecule SMILES: [O-]C(=O)C1CC11CC[NH2+]1
Rotational constants A, B, C (GHz): 2.94375, 1.34226, 1.10484
Dipole moment mu (Debye): 13.5429
Isotropic polarizability alpha (Bohr^3): 74.87
HOMO energy (Hartree): -0.1718
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.1614
Electronic spatial extent r2 (Bohr^2): 1121.5471
Zero-point vibrational energy (Hartree): 0.147979
Internal energy at 0 K (Hartree): -439.017339
Internal energy at 298.15 K (Hartree): -439.008857
Enthalpy at 298.15 K (Hartree): -439.007913
Free energy at 298.15 K (Hartree): -439.051616
Heat capacity at 298.15 K (cal/mol K): 31.338
Atomization energy at 0 K (kcal/mol): -1707.5969435791
Atomization energy at 298.15 K (kcal/mol): -1718.272126687
Atomization enthalpy at 298.15 K (kcal/mol): -1728.3480387
Atomization free energy at 298.15 K (kcal/mol): -1585.97252169