Molecule SMILES: CC1OC(C=O)C(C)=C1
Rotational constants A, B, C (GHz): 1.98208, 1.69596, 1.12771
Dipole moment mu (Debye): 3.2797
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 1160.3113
Zero-point vibrational energy (Hartree): 0.1568
Internal energy at 0 K (Hartree): -423.046833
Internal energy at 298.15 K (Hartree): -423.037494
Enthalpy at 298.15 K (Hartree): -423.036549
Free energy at 298.15 K (Hartree): -423.081171
Heat capacity at 298.15 K (cal/mol K): 33.779
Atomization energy at 0 K (kcal/mol): -1874.708865369
Atomization energy at 298.15 K (kcal/mol): -1885.7354535171
Atomization enthalpy at 298.15 K (kcal/mol): -1896.403734026
Atomization free energy at 298.15 K (kcal/mol): -1746.745347562