Molecule SMILES: CC1OC(=O)C(C)C=C1
Rotational constants A, B, C (GHz): 2.5193, 1.45324, 1.06757
Dipole moment mu (Debye): 4.048
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1185.0322
Zero-point vibrational energy (Hartree): 0.158799
Internal energy at 0 K (Hartree): -423.078717
Internal energy at 298.15 K (Hartree): -423.069786
Enthalpy at 298.15 K (Hartree): -423.068842
Free energy at 298.15 K (Hartree): -423.113437
Heat capacity at 298.15 K (cal/mol K): 33.027
Atomization energy at 0 K (kcal/mol): -1894.716362325
Atomization energy at 298.15 K (kcal/mol): -1905.998974145
Atomization enthalpy at 298.15 K (kcal/mol): -1916.667882163
Atomization free energy at 298.15 K (kcal/mol): -1766.992552956