Molecule SMILES: CC1CC2=C(O1)C=CO2
Rotational constants A, B, C (GHz): 4.38383, 1.28174, 1.04143
Dipole moment mu (Debye): 0.9574
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.1904
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1133.9928
Zero-point vibrational energy (Hartree): 0.137479
Internal energy at 0 K (Hartree): -421.845297
Internal energy at 298.15 K (Hartree): -421.837853
Enthalpy at 298.15 K (Hartree): -421.836909
Free energy at 298.15 K (Hartree): -421.877613
Heat capacity at 298.15 K (cal/mol K): 28.704
Atomization energy at 0 K (kcal/mol): -1748.5858314591
Atomization energy at 298.15 K (kcal/mol): -1759.0244436741
Atomization enthalpy at 298.15 K (kcal/mol): -1768.507359682
Atomization free energy at 298.15 K (kcal/mol): -1632.7244522261