Molecule SMILES: CC1(CC=O)C2CC1C2
Rotational constants A, B, C (GHz): 3.23281, 1.17804, 1.03978
Dipole moment mu (Debye): 2.6549
Isotropic polarizability alpha (Bohr^3): 83.36
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1224.9049
Zero-point vibrational energy (Hartree): 0.182091
Internal energy at 0 K (Hartree): -387.042334
Internal energy at 298.15 K (Hartree): -387.033631
Enthalpy at 298.15 K (Hartree): -387.032687
Free energy at 298.15 K (Hartree): -387.076397
Heat capacity at 298.15 K (cal/mol K): 33.34
Atomization energy at 0 K (kcal/mol): -2008.218935227
Atomization energy at 298.15 K (kcal/mol): -2021.4223520961
Atomization enthalpy at 298.15 K (kcal/mol): -2033.277252124
Atomization free energy at 298.15 K (kcal/mol): -1866.967914345