Molecule SMILES: CC(=O)C1OCC=C1
Rotational constants A, B, C (GHz): 4.15037, 1.60544, 1.39682
Dipole moment mu (Debye): 3.1216
Isotropic polarizability alpha (Bohr^3): 66.84
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 928.3355
Zero-point vibrational energy (Hartree): 0.129144
Internal energy at 0 K (Hartree): -383.756071
Internal energy at 298.15 K (Hartree): -383.748168
Enthalpy at 298.15 K (Hartree): -383.747224
Free energy at 298.15 K (Hartree): -383.789123
Heat capacity at 298.15 K (cal/mol K): 27.976
Atomization energy at 0 K (kcal/mol): -1596.4437643731
Atomization energy at 298.15 K (kcal/mol): -1605.705169704
Atomization enthalpy at 298.15 K (kcal/mol): -1614.595717216
Atomization free energy at 298.15 K (kcal/mol): -1490.171350169