Molecule SMILES: CC1OC(=O)CC(C)=C1
Rotational constants A, B, C (GHz): 1.97164, 1.63502, 0.95816
Dipole moment mu (Debye): 4.3864
Isotropic polarizability alpha (Bohr^3): 79.4
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 1253.3792
Zero-point vibrational energy (Hartree): 0.158245
Internal energy at 0 K (Hartree): -423.085354
Internal energy at 298.15 K (Hartree): -423.076211
Enthalpy at 298.15 K (Hartree): -423.075267
Free energy at 298.15 K (Hartree): -423.120575
Heat capacity at 298.15 K (cal/mol K): 33.377
Atomization energy at 0 K (kcal/mol): -1898.8811395581
Atomization energy at 298.15 K (kcal/mol): -1910.0307194701
Atomization enthalpy at 298.15 K (kcal/mol): -1920.699627488
Atomization free energy at 298.15 K (kcal/mol): -1771.471712198