Molecule SMILES: CC12CC3(OC1C23)C=O
Rotational constants A, B, C (GHz): 3.63628, 1.30056, 1.13076
Dipole moment mu (Debye): 2.7427
Isotropic polarizability alpha (Bohr^3): 73.03
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.1979
Electronic spatial extent r2 (Bohr^2): 1100.9225
Zero-point vibrational energy (Hartree): 0.133802
Internal energy at 0 K (Hartree): -421.767643
Internal energy at 298.15 K (Hartree): -421.759574
Enthalpy at 298.15 K (Hartree): -421.75863
Free energy at 298.15 K (Hartree): -421.800599
Heat capacity at 298.15 K (cal/mol K): 30.379
Atomization energy at 0 K (kcal/mol): -1699.8572475731
Atomization energy at 298.15 K (kcal/mol): -1709.903666663
Atomization enthalpy at 298.15 K (kcal/mol): -1719.386582671
Atomization free energy at 298.15 K (kcal/mol): -1584.3974741