Molecule SMILES: CC1C=CC2(CO)CC12
Rotational constants A, B, C (GHz): 3.91008, 1.07962, 0.96356
Dipole moment mu (Debye): 1.485
Isotropic polarizability alpha (Bohr^3): 84.29
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1298.4274
Zero-point vibrational energy (Hartree): 0.182626
Internal energy at 0 K (Hartree): -387.08477
Internal energy at 298.15 K (Hartree): -387.075808
Enthalpy at 298.15 K (Hartree): -387.074864
Free energy at 298.15 K (Hartree): -387.118201
Heat capacity at 298.15 K (cal/mol K): 34.619
Atomization energy at 0 K (kcal/mol): -2034.8479071511
Atomization energy at 298.15 K (kcal/mol): -2047.8887991891
Atomization enthalpy at 298.15 K (kcal/mol): -2059.743699217
Atomization free energy at 298.15 K (kcal/mol): -1893.2003005811