Molecule SMILES: CC12CC(C1)C2C=O
Rotational constants A, B, C (GHz): 3.3496, 1.81692, 1.52346
Dipole moment mu (Debye): 2.6558
Isotropic polarizability alpha (Bohr^3): 73.2
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 903.646
Zero-point vibrational energy (Hartree): 0.153364
Internal energy at 0 K (Hartree): -347.767548
Internal energy at 298.15 K (Hartree): -347.760006
Enthalpy at 298.15 K (Hartree): -347.759062
Free energy at 298.15 K (Hartree): -347.799317
Heat capacity at 298.15 K (cal/mol K): 28.726
Atomization energy at 0 K (kcal/mol): -1739.978918015
Atomization energy at 298.15 K (kcal/mol): -1751.244587092
Atomization enthalpy at 298.15 K (kcal/mol): -1761.321126614
Atomization free energy at 298.15 K (kcal/mol): -1619.786471664