Molecule SMILES: CC12OC1COCC=C2
Rotational constants A, B, C (GHz): 2.6368, 1.60166, 1.25017
Dipole moment mu (Debye): 1.7454
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 1060.1547
Zero-point vibrational energy (Hartree): 0.159562
Internal energy at 0 K (Hartree): -423.00122
Internal energy at 298.15 K (Hartree): -422.993083
Enthalpy at 298.15 K (Hartree): -422.992139
Free energy at 298.15 K (Hartree): -423.033488
Heat capacity at 298.15 K (cal/mol K): 31.739
Atomization energy at 0 K (kcal/mol): -1846.086297352
Atomization energy at 298.15 K (kcal/mol): -1857.8671513181
Atomization enthalpy at 298.15 K (kcal/mol): -1868.536059336
Atomization free energy at 298.15 K (kcal/mol): -1716.823835915