Molecule SMILES: CC1(CCCC1)CO
Rotational constants A, B, C (GHz): 2.88708, 1.65067, 1.45591
Dipole moment mu (Debye): 1.3366
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.3332
Electronic spatial extent r2 (Bohr^2): 1012.1329
Zero-point vibrational energy (Hartree): 0.200987
Internal energy at 0 K (Hartree): -350.221776
Internal energy at 298.15 K (Hartree): -350.212779
Enthalpy at 298.15 K (Hartree): -350.211835
Free energy at 298.15 K (Hartree): -350.255296
Heat capacity at 298.15 K (cal/mol K): 33.851
Atomization energy at 0 K (kcal/mol): -2024.325836239
Atomization energy at 298.15 K (kcal/mol): -2038.2326906971
Atomization enthalpy at 298.15 K (kcal/mol): -2050.681214239
Atomization free energy at 298.15 K (kcal/mol): -1878.490234603