Molecule SMILES: O=C1OC2C3CC12C=C3
Rotational constants A, B, C (GHz): 3.73213, 1.54051, 1.4999
Dipole moment mu (Debye): 4.2623
Isotropic polarizability alpha (Bohr^3): 70.04
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 902.9311
Zero-point vibrational energy (Hartree): 0.11324
Internal energy at 0 K (Hartree): -420.528234
Internal energy at 298.15 K (Hartree): -420.521881
Enthalpy at 298.15 K (Hartree): -420.520937
Free energy at 298.15 K (Hartree): -420.558763
Heat capacity at 298.15 K (cal/mol K): 26.155
Atomization energy at 0 K (kcal/mol): -1549.9685653061
Atomization energy at 298.15 K (kcal/mol): -1559.314684352
Atomization enthalpy at 298.15 K (kcal/mol): -1567.61160835
Atomization free energy at 298.15 K (kcal/mol): -1446.356789262