Molecule SMILES: CC12CCC(CO)C1N2
Rotational constants A, B, C (GHz): 3.81785, 1.01882, 0.90575
Dipole moment mu (Debye): 1.0715
Isotropic polarizability alpha (Bohr^3): 81.86
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 1362.2836
Zero-point vibrational energy (Hartree): 0.19527
Internal energy at 0 K (Hartree): -404.34098
Internal energy at 298.15 K (Hartree): -404.33185
Enthalpy at 298.15 K (Hartree): -404.330906
Free energy at 298.15 K (Hartree): -404.374559
Heat capacity at 298.15 K (cal/mol K): 35.24
Atomization energy at 0 K (kcal/mol): -2046.6751967831
Atomization energy at 298.15 K (kcal/mol): -2060.4985925441
Atomization enthalpy at 298.15 K (kcal/mol): -2072.946488577
Atomization free energy at 298.15 K (kcal/mol): -1898.12687374