Molecule SMILES: CC1COC2=C1C=CO2
Rotational constants A, B, C (GHz): 3.09366, 1.58554, 1.1055
Dipole moment mu (Debye): 2.0628
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.1873
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1077.1853
Zero-point vibrational energy (Hartree): 0.137661
Internal energy at 0 K (Hartree): -421.844329
Internal energy at 298.15 K (Hartree): -421.836793
Enthalpy at 298.15 K (Hartree): -421.835849
Free energy at 298.15 K (Hartree): -421.876743
Heat capacity at 298.15 K (cal/mol K): 28.788
Atomization energy at 0 K (kcal/mol): -1747.9784027471
Atomization energy at 298.15 K (kcal/mol): -1758.359284134
Atomization enthalpy at 298.15 K (kcal/mol): -1767.842200142
Atomization free energy at 298.15 K (kcal/mol): -1632.178519396