Molecule SMILES: OC1C2C1C1CC2C1=O
Rotational constants A, B, C (GHz): 3.18155, 1.43888, 1.25659
Dipole moment mu (Debye): 2.6773
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1022.9851
Zero-point vibrational energy (Hartree): 0.13676
Internal energy at 0 K (Hartree): -421.792689
Internal energy at 298.15 K (Hartree): -421.785541
Enthalpy at 298.15 K (Hartree): -421.784597
Free energy at 298.15 K (Hartree): -421.823987
Heat capacity at 298.15 K (cal/mol K): 29.055
Atomization energy at 0 K (kcal/mol): -1715.5738379871
Atomization energy at 298.15 K (kcal/mol): -1726.1981928661
Atomization enthalpy at 298.15 K (kcal/mol): -1735.681108874
Atomization free energy at 298.15 K (kcal/mol): -1599.0736545921