Molecule SMILES: CC1CC2(CO2)C=C1C
Rotational constants A, B, C (GHz): 2.95836, 1.20793, 0.9508
Dipole moment mu (Debye): 2.2513
Isotropic polarizability alpha (Bohr^3): 86.75
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1306.6212
Zero-point vibrational energy (Hartree): 0.181632
Internal energy at 0 K (Hartree): -387.097075
Internal energy at 298.15 K (Hartree): -387.08798
Enthalpy at 298.15 K (Hartree): -387.087036
Free energy at 298.15 K (Hartree): -387.130974
Heat capacity at 298.15 K (cal/mol K): 34.748
Atomization energy at 0 K (kcal/mol): -2042.5694053961
Atomization energy at 298.15 K (kcal/mol): -2055.5268387371
Atomization enthalpy at 298.15 K (kcal/mol): -2067.381738765
Atomization free energy at 298.15 K (kcal/mol): -1901.215473038