Molecule SMILES: CC1=CC(=O)C2CC2C1
Rotational constants A, B, C (GHz): 2.3956, 1.60104, 1.07131
Dipole moment mu (Debye): 4.1959
Isotropic polarizability alpha (Bohr^3): 83.67
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.1912
Electronic spatial extent r2 (Bohr^2): 1155.5586
Zero-point vibrational energy (Hartree): 0.160432
Internal energy at 0 K (Hartree): -385.928439
Internal energy at 298.15 K (Hartree): -385.920377
Enthalpy at 298.15 K (Hartree): -385.919433
Free energy at 298.15 K (Hartree): -385.960936
Heat capacity at 298.15 K (cal/mol K): 31.422
Atomization energy at 0 K (kcal/mol): -1937.0914175861
Atomization energy at 298.15 K (kcal/mol): -1948.919962236
Atomization enthalpy at 298.15 K (kcal/mol): -1959.588870254
Atomization free energy at 298.15 K (kcal/mol): -1808.228679382