Molecule SMILES: COC1OC(=O)C(C)=C1
Rotational constants A, B, C (GHz): 3.38658, 1.15504, 0.91278
Dipole moment mu (Debye): 3.6043
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1282.1774
Zero-point vibrational energy (Hartree): 0.134667
Internal energy at 0 K (Hartree): -459.012891
Internal energy at 298.15 K (Hartree): -459.00395
Enthalpy at 298.15 K (Hartree): -459.003006
Free energy at 298.15 K (Hartree): -459.047015
Heat capacity at 298.15 K (cal/mol K): 31.653
Atomization energy at 0 K (kcal/mol): -1717.0767220421
Atomization energy at 298.15 K (kcal/mol): -1726.575325775
Atomization enthalpy at 298.15 K (kcal/mol): -1736.0582417831
Atomization free energy at 298.15 K (kcal/mol): -1602.093855409