Molecule SMILES: CC1CN1CC1(O)CC1
Rotational constants A, B, C (GHz): 3.43831, 0.90256, 0.88584
Dipole moment mu (Debye): 2.7668
Isotropic polarizability alpha (Bohr^3): 83.52
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1460.9319
Zero-point vibrational energy (Hartree): 0.192831
Internal energy at 0 K (Hartree): -404.302583
Internal energy at 298.15 K (Hartree): -404.292988
Enthalpy at 298.15 K (Hartree): -404.292044
Free energy at 298.15 K (Hartree): -404.337273
Heat capacity at 298.15 K (cal/mol K): 36.678
Atomization energy at 0 K (kcal/mol): -2022.5807337101
Atomization energy at 298.15 K (kcal/mol): -2036.112337786
Atomization enthalpy at 298.15 K (kcal/mol): -2048.560233819
Atomization free energy at 298.15 K (kcal/mol): -1874.729573166