Molecule SMILES: CC1OC(OC=O)C=C1
Rotational constants A, B, C (GHz): 3.35255, 1.03498, 0.90697
Dipole moment mu (Debye): 4.4953
Isotropic polarizability alpha (Bohr^3): 72.16
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1302.5681
Zero-point vibrational energy (Hartree): 0.13459
Internal energy at 0 K (Hartree): -458.996273
Internal energy at 298.15 K (Hartree): -458.987646
Enthalpy at 298.15 K (Hartree): -458.986702
Free energy at 298.15 K (Hartree): -459.03069
Heat capacity at 298.15 K (cal/mol K): 30.845
Atomization energy at 0 K (kcal/mol): -1706.6487774801
Atomization energy at 298.15 K (kcal/mol): -1716.344419039
Atomization enthalpy at 298.15 K (kcal/mol): -1725.827335047
Atomization free energy at 298.15 K (kcal/mol): -1591.849770984