Molecule SMILES: CC1(CO)C2OC1C=C2
Rotational constants A, B, C (GHz): 2.67792, 1.61491, 1.30365
Dipole moment mu (Debye): 2.891
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1032.1727
Zero-point vibrational energy (Hartree): 0.15851
Internal energy at 0 K (Hartree): -422.965264
Internal energy at 298.15 K (Hartree): -422.956933
Enthalpy at 298.15 K (Hartree): -422.955988
Free energy at 298.15 K (Hartree): -422.997979
Heat capacity at 298.15 K (cal/mol K): 32.687
Atomization energy at 0 K (kcal/mol): -1823.523583748
Atomization energy at 298.15 K (kcal/mol): -1835.182700968
Atomization enthalpy at 298.15 K (kcal/mol): -1845.850981477
Atomization free energy at 298.15 K (kcal/mol): -1694.541618834