Molecule SMILES: CC1C(O)CCC1O
Rotational constants A, B, C (GHz): 3.21814, 1.70005, 1.32381
Dipole moment mu (Debye): 2.6744
Isotropic polarizability alpha (Bohr^3): 69.87
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 982.6495
Zero-point vibrational energy (Hartree): 0.17721
Internal energy at 0 K (Hartree): -386.149077
Internal energy at 298.15 K (Hartree): -386.140285
Enthalpy at 298.15 K (Hartree): -386.13934
Free energy at 298.15 K (Hartree): -386.182003
Heat capacity at 298.15 K (cal/mol K): 33.11
Atomization energy at 0 K (kcal/mol): -1842.373326599
Atomization energy at 298.15 K (kcal/mol): -1854.631087405
Atomization enthalpy at 298.15 K (kcal/mol): -1865.892991428
Atomization free energy at 298.15 K (kcal/mol): -1709.279922717