Molecule SMILES: CC12CCN1C2CCO
Rotational constants A, B, C (GHz): 3.37117, 0.90918, 0.83107
Dipole moment mu (Debye): 0.3149
Isotropic polarizability alpha (Bohr^3): 82.57
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 1485.6892
Zero-point vibrational energy (Hartree): 0.193584
Internal energy at 0 K (Hartree): -404.301367
Internal energy at 298.15 K (Hartree): -404.291674
Enthalpy at 298.15 K (Hartree): -404.29073
Free energy at 298.15 K (Hartree): -404.336122
Heat capacity at 298.15 K (cal/mol K): 36.142
Atomization energy at 0 K (kcal/mol): -2021.8176827661
Atomization energy at 298.15 K (kcal/mol): -2035.2877909601
Atomization enthalpy at 298.15 K (kcal/mol): -2047.735686993
Atomization free energy at 298.15 K (kcal/mol): -1874.007310307