Molecule SMILES: O=C1CC2CC(O2)C=C1
Rotational constants A, B, C (GHz): 2.98578, 1.62026, 1.25296
Dipole moment mu (Debye): 3.2597
Isotropic polarizability alpha (Bohr^3): 74.15
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0641
HOMO-LUMO gap (Hartree): 0.1809
Electronic spatial extent r2 (Bohr^2): 1003.0821
Zero-point vibrational energy (Hartree): 0.137859
Internal energy at 0 K (Hartree): -421.833233
Internal energy at 298.15 K (Hartree): -421.826123
Enthalpy at 298.15 K (Hartree): -421.825179
Free energy at 298.15 K (Hartree): -421.865177
Heat capacity at 298.15 K (cal/mol K): 27.95
Atomization energy at 0 K (kcal/mol): -1741.0155628831
Atomization energy at 298.15 K (kcal/mol): -1751.6637631041
Atomization enthalpy at 298.15 K (kcal/mol): -1761.146679112
Atomization free energy at 298.15 K (kcal/mol): -1624.9207503021