Molecule SMILES: CC1CC2=C(C1)C=CO2
Rotational constants A, B, C (GHz): 4.37441, 1.19745, 0.97661
Dipole moment mu (Debye): 0.8393
Isotropic polarizability alpha (Bohr^3): 81.86
HOMO energy (Hartree): -0.2048
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1218.6408
Zero-point vibrational energy (Hartree): 0.161883
Internal energy at 0 K (Hartree): -385.931438
Internal energy at 298.15 K (Hartree): -385.923877
Enthalpy at 298.15 K (Hartree): -385.922933
Free energy at 298.15 K (Hartree): -385.963464
Heat capacity at 298.15 K (cal/mol K): 29.925
Atomization energy at 0 K (kcal/mol): -1938.9733170771
Atomization energy at 298.15 K (kcal/mol): -1951.1162437361
Atomization enthalpy at 298.15 K (kcal/mol): -1961.785151754
Atomization free energy at 298.15 K (kcal/mol): -1809.8150221341