Molecule SMILES: CC1OC(=O)C(C)=C1
Rotational constants A, B, C (GHz): 3.48974, 1.81152, 1.28955
Dipole moment mu (Debye): 4.4663
Isotropic polarizability alpha (Bohr^3): 67.99
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 955.4472
Zero-point vibrational energy (Hartree): 0.130049
Internal energy at 0 K (Hartree): -383.807142
Internal energy at 298.15 K (Hartree): -383.799323
Enthalpy at 298.15 K (Hartree): -383.798379
Free energy at 298.15 K (Hartree): -383.839323
Heat capacity at 298.15 K (cal/mol K): 28.426
Atomization energy at 0 K (kcal/mol): -1628.491276512
Atomization energy at 298.15 K (kcal/mol): -1637.805392599
Atomization enthalpy at 298.15 K (kcal/mol): -1646.695940111
Atomization free energy at 298.15 K (kcal/mol): -1521.672301969