Molecule SMILES: O=C1CC2CC(O1)C=C2
Rotational constants A, B, C (GHz): 2.99369, 1.68765, 1.4751
Dipole moment mu (Debye): 4.4107
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 933.1699
Zero-point vibrational energy (Hartree): 0.139071
Internal energy at 0 K (Hartree): -421.875497
Internal energy at 298.15 K (Hartree): -421.868876
Enthalpy at 298.15 K (Hartree): -421.867932
Free energy at 298.15 K (Hartree): -421.906491
Heat capacity at 298.15 K (cal/mol K): 27.072
Atomization energy at 0 K (kcal/mol): -1767.5366032591
Atomization energy at 298.15 K (kcal/mol): -1778.491655381
Atomization enthalpy at 298.15 K (kcal/mol): -1787.974571389
Atomization free energy at 298.15 K (kcal/mol): -1650.845657128