Molecule SMILES: O=CC1CC2(CO2)C1
Rotational constants A, B, C (GHz): 7.15462, 1.05874, 1.02832
Dipole moment mu (Debye): 2.0578
Isotropic polarizability alpha (Bohr^3): 66.74
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1121.4801
Zero-point vibrational energy (Hartree): 0.129096
Internal energy at 0 K (Hartree): -383.714572
Internal energy at 298.15 K (Hartree): -383.707053
Enthalpy at 298.15 K (Hartree): -383.706109
Free energy at 298.15 K (Hartree): -383.747011
Heat capacity at 298.15 K (cal/mol K): 27.499
Atomization energy at 0 K (kcal/mol): -1570.402768382
Atomization energy at 298.15 K (kcal/mol): -1579.905137169
Atomization enthalpy at 298.15 K (kcal/mol): -1588.795684681
Atomization free energy at 298.15 K (kcal/mol): -1463.745691161