Molecule SMILES: CC1CC2(CO2)C(C)=C1
Rotational constants A, B, C (GHz): 2.66327, 1.35084, 1.00327
Dipole moment mu (Debye): 1.7603
Isotropic polarizability alpha (Bohr^3): 86.02
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 1260.2466
Zero-point vibrational energy (Hartree): 0.18167
Internal energy at 0 K (Hartree): -387.097728
Internal energy at 298.15 K (Hartree): -387.08859
Enthalpy at 298.15 K (Hartree): -387.087646
Free energy at 298.15 K (Hartree): -387.131731
Heat capacity at 298.15 K (cal/mol K): 34.737
Atomization energy at 0 K (kcal/mol): -2042.9791687731
Atomization energy at 298.15 K (kcal/mol): -2055.9096192271
Atomization enthalpy at 298.15 K (kcal/mol): -2067.764519255
Atomization free energy at 298.15 K (kcal/mol): -1901.6904973511