Molecule SMILES: CN1CC1C1CC1(C)O
Rotational constants A, B, C (GHz): 3.16419, 0.95245, 0.87599
Dipole moment mu (Debye): 1.5391
Isotropic polarizability alpha (Bohr^3): 84.31
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.2924
Electronic spatial extent r2 (Bohr^2): 1444.741
Zero-point vibrational energy (Hartree): 0.191843
Internal energy at 0 K (Hartree): -404.298346
Internal energy at 298.15 K (Hartree): -404.288299
Enthalpy at 298.15 K (Hartree): -404.287355
Free energy at 298.15 K (Hartree): -404.33341
Heat capacity at 298.15 K (cal/mol K): 37.875
Atomization energy at 0 K (kcal/mol): -2019.921978077
Atomization energy at 298.15 K (kcal/mol): -2033.1699480851
Atomization enthalpy at 298.15 K (kcal/mol): -2045.617844118
Atomization free energy at 298.15 K (kcal/mol): -1872.3055058991