Molecule SMILES: CCC1C(O)C1CO
Rotational constants A, B, C (GHz): 3.61678, 1.25521, 1.16193
Dipole moment mu (Debye): 2.4916
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1136.9544
Zero-point vibrational energy (Hartree): 0.176637
Internal energy at 0 K (Hartree): -386.119038
Internal energy at 298.15 K (Hartree): -386.109944
Enthalpy at 298.15 K (Hartree): -386.109
Free energy at 298.15 K (Hartree): -386.152944
Heat capacity at 298.15 K (cal/mol K): 33.596
Atomization energy at 0 K (kcal/mol): -1823.523583748
Atomization energy at 298.15 K (kcal/mol): -1835.591836836
Atomization enthalpy at 298.15 K (kcal/mol): -1846.854368368
Atomization free energy at 298.15 K (kcal/mol): -1691.045138686