Molecule SMILES: CCC1(O)CC1C1CO1
Rotational constants A, B, C (GHz): 2.90664, 1.09266, 0.92202
Dipole moment mu (Debye): 0.8621
Isotropic polarizability alpha (Bohr^3): 79.05
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 1349.3644
Zero-point vibrational energy (Hartree): 0.180459
Internal energy at 0 K (Hartree): -424.18975
Internal energy at 298.15 K (Hartree): -424.180052
Enthalpy at 298.15 K (Hartree): -424.179108
Free energy at 298.15 K (Hartree): -424.224312
Heat capacity at 298.15 K (cal/mol K): 36.304
Atomization energy at 0 K (kcal/mol): -1964.0479492081
Atomization energy at 298.15 K (kcal/mol): -1976.626367113
Atomization enthalpy at 298.15 K (kcal/mol): -1988.481267141
Atomization free energy at 298.15 K (kcal/mol): -1822.854031645