Molecule SMILES: CCC1C(O)C1O
Rotational constants A, B, C (GHz): 3.94643, 1.96812, 1.69306
Dipole moment mu (Debye): 2.3714
Isotropic polarizability alpha (Bohr^3): 59.94
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0454
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 814.7698
Zero-point vibrational energy (Hartree): 0.146941
Internal energy at 0 K (Hartree): -346.830674
Internal energy at 298.15 K (Hartree): -346.822573
Enthalpy at 298.15 K (Hartree): -346.821629
Free energy at 298.15 K (Hartree): -346.862915
Heat capacity at 298.15 K (cal/mol K): 29.493
Atomization energy at 0 K (kcal/mol): -1546.763249334
Atomization energy at 298.15 K (kcal/mol): -1556.788333118
Atomization enthalpy at 298.15 K (kcal/mol): -1566.272504144
Atomization free energy at 298.15 K (kcal/mol): -1435.738081964