Molecule SMILES: COC12CC(C=C1)C2O
Rotational constants A, B, C (GHz): 2.70066, 1.4946, 1.31494
Dipole moment mu (Debye): 2.4757
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 1061.4774
Zero-point vibrational energy (Hartree): 0.15908
Internal energy at 0 K (Hartree): -422.97993
Internal energy at 298.15 K (Hartree): -422.971805
Enthalpy at 298.15 K (Hartree): -422.97086
Free energy at 298.15 K (Hartree): -423.012323
Heat capacity at 298.15 K (cal/mol K): 32.222
Atomization energy at 0 K (kcal/mol): -1832.7266307421
Atomization energy at 298.15 K (kcal/mol): -1844.5150148161
Atomization enthalpy at 298.15 K (kcal/mol): -1855.183295325
Atomization free energy at 298.15 K (kcal/mol): -1703.54260793