Molecule SMILES: CC1CC2C=CCC12O
Rotational constants A, B, C (GHz): 2.23367, 1.57419, 1.43952
Dipole moment mu (Debye): 1.3631
Isotropic polarizability alpha (Bohr^3): 82.6
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1076.2901
Zero-point vibrational energy (Hartree): 0.182805
Internal energy at 0 K (Hartree): -387.094396
Internal energy at 298.15 K (Hartree): -387.085822
Enthalpy at 298.15 K (Hartree): -387.084878
Free energy at 298.15 K (Hartree): -387.127647
Heat capacity at 298.15 K (cal/mol K): 33.953
Atomization energy at 0 K (kcal/mol): -2040.8883087851
Atomization energy at 298.15 K (kcal/mol): -2054.1726743151
Atomization enthalpy at 298.15 K (kcal/mol): -2066.027574343
Atomization free energy at 298.15 K (kcal/mol): -1899.1277505951