Molecule SMILES: CC1(C)CN2CC2C1O
Rotational constants A, B, C (GHz): 2.41501, 1.62844, 1.32496
Dipole moment mu (Debye): 1.4122
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 1087.4213
Zero-point vibrational energy (Hartree): 0.194285
Internal energy at 0 K (Hartree): -404.329698
Internal energy at 298.15 K (Hartree): -404.320741
Enthalpy at 298.15 K (Hartree): -404.319796
Free energy at 298.15 K (Hartree): -404.362506
Heat capacity at 298.15 K (cal/mol K): 35.808
Atomization energy at 0 K (kcal/mol): -2039.595640245
Atomization energy at 298.15 K (kcal/mol): -2053.5275950631
Atomization enthalpy at 298.15 K (kcal/mol): -2065.974863587
Atomization free energy at 298.15 K (kcal/mol): -1890.563507763