Molecule SMILES: CC1(C)CN1C1CC1O
Rotational constants A, B, C (GHz): 2.882, 1.08165, 0.98456
Dipole moment mu (Debye): 3.0486
Isotropic polarizability alpha (Bohr^3): 83.73
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 1337.2969
Zero-point vibrational energy (Hartree): 0.191962
Internal energy at 0 K (Hartree): -404.30484
Internal energy at 298.15 K (Hartree): -404.29505
Enthalpy at 298.15 K (Hartree): -404.294106
Free energy at 298.15 K (Hartree): -404.339377
Heat capacity at 298.15 K (cal/mol K): 37.483
Atomization energy at 0 K (kcal/mol): -2023.9970215231
Atomization energy at 298.15 K (kcal/mol): -2037.4062613441
Atomization enthalpy at 298.15 K (kcal/mol): -2049.854157377
Atomization free energy at 298.15 K (kcal/mol): -1876.049852102