Molecule SMILES: CC12C3CC1C(=O)CC23
Rotational constants A, B, C (GHz): 2.7376, 1.50419, 1.45909
Dipole moment mu (Debye): 3.1285
Isotropic polarizability alpha (Bohr^3): 78.68
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1021.7225
Zero-point vibrational energy (Hartree): 0.16042
Internal energy at 0 K (Hartree): -385.898805
Internal energy at 298.15 K (Hartree): -385.891215
Enthalpy at 298.15 K (Hartree): -385.890271
Free energy at 298.15 K (Hartree): -385.930618
Heat capacity at 298.15 K (cal/mol K): 30.391
Atomization energy at 0 K (kcal/mol): -1918.49581588
Atomization energy at 298.15 K (kcal/mol): -1930.6205447781
Atomization enthalpy at 298.15 K (kcal/mol): -1941.289452796
Atomization free energy at 298.15 K (kcal/mol): -1789.2038615201