Molecule SMILES: COC12C=CCC1C2O
Rotational constants A, B, C (GHz): 2.61334, 1.45846, 1.24808
Dipole moment mu (Debye): 1.2669
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 1097.847
Zero-point vibrational energy (Hartree): 0.158532
Internal energy at 0 K (Hartree): -423.001082
Internal energy at 298.15 K (Hartree): -422.992471
Enthalpy at 298.15 K (Hartree): -422.991527
Free energy at 298.15 K (Hartree): -423.034048
Heat capacity at 298.15 K (cal/mol K): 33.013
Atomization energy at 0 K (kcal/mol): -1845.9997011101
Atomization energy at 298.15 K (kcal/mol): -1857.4831158101
Atomization enthalpy at 298.15 K (kcal/mol): -1868.152023828
Atomization free energy at 298.15 K (kcal/mol): -1717.1752409551