Molecule SMILES: CC1C(=O)C2CCC12C
Rotational constants A, B, C (GHz): 2.08732, 1.64471, 1.28248
Dipole moment mu (Debye): 2.913
Isotropic polarizability alpha (Bohr^3): 82.41
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1123.7917
Zero-point vibrational energy (Hartree): 0.181227
Internal energy at 0 K (Hartree): -387.095438
Internal energy at 298.15 K (Hartree): -387.08625
Enthalpy at 298.15 K (Hartree): -387.085305
Free energy at 298.15 K (Hartree): -387.129425
Heat capacity at 298.15 K (cal/mol K): 34.766
Atomization energy at 0 K (kcal/mol): -2041.5421731631
Atomization energy at 298.15 K (kcal/mol): -2054.441248167
Atomization enthalpy at 298.15 K (kcal/mol): -2066.295520686
Atomization free energy at 298.15 K (kcal/mol): -1900.243461597