Molecule SMILES: CCC12CC(O)C1N2C
Rotational constants A, B, C (GHz): 2.90228, 1.18294, 1.03655
Dipole moment mu (Debye): 2.169
Isotropic polarizability alpha (Bohr^3): 83.05
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 1279.5107
Zero-point vibrational energy (Hartree): 0.192733
Internal energy at 0 K (Hartree): -404.303202
Internal energy at 298.15 K (Hartree): -404.293383
Enthalpy at 298.15 K (Hartree): -404.292439
Free energy at 298.15 K (Hartree): -404.337601
Heat capacity at 298.15 K (cal/mol K): 36.963
Atomization energy at 0 K (kcal/mol): -2022.9691617811
Atomization energy at 298.15 K (kcal/mol): -2036.3602038411
Atomization enthalpy at 298.15 K (kcal/mol): -2048.808099874
Atomization free energy at 298.15 K (kcal/mol): -1874.9353961181