Molecule SMILES: CC1OC2C(O)CC2=C1
Rotational constants A, B, C (GHz): 2.88438, 1.4676, 1.31849
Dipole moment mu (Debye): 2.4804
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1060.7303
Zero-point vibrational energy (Hartree): 0.158768
Internal energy at 0 K (Hartree): -422.992125
Internal energy at 298.15 K (Hartree): -422.983804
Enthalpy at 298.15 K (Hartree): -422.98286
Free energy at 298.15 K (Hartree): -423.024877
Heat capacity at 298.15 K (cal/mol K): 32.243
Atomization energy at 0 K (kcal/mol): -1840.379102997
Atomization energy at 298.15 K (kcal/mol): -1852.0444953071
Atomization enthalpy at 298.15 K (kcal/mol): -1862.713403325
Atomization free energy at 298.15 K (kcal/mol): -1711.420355916