Molecule SMILES: CC1CN1C1(C)CC1O
Rotational constants A, B, C (GHz): 2.45376, 1.24998, 1.16179
Dipole moment mu (Debye): 3.163
Isotropic polarizability alpha (Bohr^3): 82.94
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 1226.3395
Zero-point vibrational energy (Hartree): 0.192235
Internal energy at 0 K (Hartree): -404.299941
Internal energy at 298.15 K (Hartree): -404.290274
Enthalpy at 298.15 K (Hartree): -404.28933
Free energy at 298.15 K (Hartree): -404.334039
Heat capacity at 298.15 K (cal/mol K): 37.351
Atomization energy at 0 K (kcal/mol): -2020.922854932
Atomization energy at 298.15 K (kcal/mol): -2034.4092783601
Atomization enthalpy at 298.15 K (kcal/mol): -2046.857174393
Atomization free energy at 298.15 K (kcal/mol): -1872.7002090601