Molecule SMILES: CC12OC1C(O)CC=C2
Rotational constants A, B, C (GHz): 2.72236, 1.52566, 1.11403
Dipole moment mu (Debye): 1.57
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 1123.011
Zero-point vibrational energy (Hartree): 0.159092
Internal energy at 0 K (Hartree): -423.025768
Internal energy at 298.15 K (Hartree): -423.017384
Enthalpy at 298.15 K (Hartree): -423.01644
Free energy at 298.15 K (Hartree): -423.058311
Heat capacity at 298.15 K (cal/mol K): 32.894
Atomization energy at 0 K (kcal/mol): -1861.4903882841
Atomization energy at 298.15 K (kcal/mol): -1873.116247527
Atomization enthalpy at 298.15 K (kcal/mol): -1883.785155545
Atomization free energy at 298.15 K (kcal/mol): -1732.4004918221