Molecule SMILES: COC1OC2CC1C=C2
Rotational constants A, B, C (GHz): 3.28793, 1.43979, 1.36981
Dipole moment mu (Debye): 0.7931
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1034.9972
Zero-point vibrational energy (Hartree): 0.160985
Internal energy at 0 K (Hartree): -423.017417
Internal energy at 298.15 K (Hartree): -423.009921
Enthalpy at 298.15 K (Hartree): -423.008977
Free energy at 298.15 K (Hartree): -423.049355
Heat capacity at 298.15 K (cal/mol K): 29.723
Atomization energy at 0 K (kcal/mol): -1856.2500606251
Atomization energy at 298.15 K (kcal/mol): -1868.43314786
Atomization enthalpy at 298.15 K (kcal/mol): -1879.102055878
Atomization free energy at 298.15 K (kcal/mol): -1726.780521218