Molecule SMILES: O=CC1C2C3C1C2C3=O
Rotational constants A, B, C (GHz): 6.74489, 0.94812, 0.91985
Dipole moment mu (Debye): 0.4739
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1212.3153
Zero-point vibrational energy (Hartree): 0.111985
Internal energy at 0 K (Hartree): -420.57099
Internal energy at 298.15 K (Hartree): -420.563843
Enthalpy at 298.15 K (Hartree): -420.562899
Free energy at 298.15 K (Hartree): -420.603121
Heat capacity at 298.15 K (cal/mol K): 26.816
Atomization energy at 0 K (kcal/mol): -1576.7983401101
Atomization energy at 298.15 K (kcal/mol): -1585.6462170101
Atomization enthalpy at 298.15 K (kcal/mol): -1593.943141008
Atomization free energy at 298.15 K (kcal/mol): -1474.1918334841