Molecule SMILES: CC12CC(C1)O2
Rotational constants A, B, C (GHz): 6.22463, 3.60361, 3.5536
Dipole moment mu (Debye): 1.8191
Isotropic polarizability alpha (Bohr^3): 53.68
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.1012
HOMO-LUMO gap (Hartree): 0.3319
Electronic spatial extent r2 (Bohr^2): 482.6135
Zero-point vibrational energy (Hartree): 0.119521
Internal energy at 0 K (Hartree): -270.370102
Internal energy at 298.15 K (Hartree): -270.364657
Enthalpy at 298.15 K (Hartree): -270.363713
Free energy at 298.15 K (Hartree): -270.398537
Heat capacity at 298.15 K (cal/mol K): 21.01
Atomization energy at 0 K (kcal/mol): -1298.616697811
Atomization energy at 298.15 K (kcal/mol): -1307.6427872671
Atomization enthalpy at 298.15 K (kcal/mol): -1315.348597787
Atomization free energy at 298.15 K (kcal/mol): -1207.957335036