Molecule SMILES: CC1OC2C(O)C2C=C1
Rotational constants A, B, C (GHz): 2.79359, 1.46386, 1.26979
Dipole moment mu (Debye): 2.096
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1078.6218
Zero-point vibrational energy (Hartree): 0.159566
Internal energy at 0 K (Hartree): -423.009673
Internal energy at 298.15 K (Hartree): -423.001558
Enthalpy at 298.15 K (Hartree): -423.000614
Free energy at 298.15 K (Hartree): -423.042124
Heat capacity at 298.15 K (cal/mol K): 32.105
Atomization energy at 0 K (kcal/mol): -1851.3906309291
Atomization energy at 298.15 K (kcal/mol): -1863.1852900931
Atomization enthalpy at 298.15 K (kcal/mol): -1873.854198111
Atomization free energy at 298.15 K (kcal/mol): -1722.243003639