Molecule SMILES: CC1(O)C=CCC1O
Rotational constants A, B, C (GHz): 2.51072, 2.28118, 1.61175
Dipole moment mu (Debye): 0.9999
Isotropic polarizability alpha (Bohr^3): 68.71
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 875.0741
Zero-point vibrational energy (Hartree): 0.15247
Internal energy at 0 K (Hartree): -384.946712
Internal energy at 298.15 K (Hartree): -384.938247
Enthalpy at 298.15 K (Hartree): -384.937303
Free energy at 298.15 K (Hartree): -384.97906
Heat capacity at 298.15 K (cal/mol K): 32.192
Atomization energy at 0 K (kcal/mol): -1715.730087728
Atomization energy at 298.15 K (kcal/mol): -1726.415938489
Atomization enthalpy at 298.15 K (kcal/mol): -1736.492478011
Atomization free energy at 298.15 K (kcal/mol): -1595.644945416