Molecule SMILES: O=CC1CC2(CO2)C=C1
Rotational constants A, B, C (GHz): 4.36338, 0.98243, 0.89769
Dipole moment mu (Debye): 2.8128
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 1284.278
Zero-point vibrational energy (Hartree): 0.135111
Internal energy at 0 K (Hartree): -421.823391
Internal energy at 298.15 K (Hartree): -421.815271
Enthalpy at 298.15 K (Hartree): -421.814327
Free energy at 298.15 K (Hartree): -421.857573
Heat capacity at 298.15 K (cal/mol K): 29.916
Atomization energy at 0 K (kcal/mol): -1734.8396193051
Atomization energy at 298.15 K (kcal/mol): -1744.8540354361
Atomization enthalpy at 298.15 K (kcal/mol): -1754.336951444
Atomization free energy at 298.15 K (kcal/mol): -1620.1491718661