Molecule SMILES: C1CC12CC(C2)CC=O
Rotational constants A, B, C (GHz): 5.45468, 0.70845, 0.68335
Dipole moment mu (Debye): 2.7799
Isotropic polarizability alpha (Bohr^3): 84.82
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1674.6814
Zero-point vibrational energy (Hartree): 0.181185
Internal energy at 0 K (Hartree): -387.075248
Internal energy at 298.15 K (Hartree): -387.066034
Enthalpy at 298.15 K (Hartree): -387.065089
Free energy at 298.15 K (Hartree): -387.110439
Heat capacity at 298.15 K (cal/mol K): 34.078
Atomization energy at 0 K (kcal/mol): -2028.872766453
Atomization energy at 298.15 K (kcal/mol): -2041.7555262231
Atomization enthalpy at 298.15 K (kcal/mol): -2053.609798742
Atomization free energy at 298.15 K (kcal/mol): -1888.329575723