Molecule SMILES: CC12CC(=O)C1C2C=O
Rotational constants A, B, C (GHz): 2.08295, 1.48801, 1.03019
Dipole moment mu (Debye): 3.713
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1177.7838
Zero-point vibrational energy (Hartree): 0.133883
Internal energy at 0 K (Hartree): -421.829899
Internal energy at 298.15 K (Hartree): -421.82139
Enthalpy at 298.15 K (Hartree): -421.820445
Free energy at 298.15 K (Hartree): -421.863262
Heat capacity at 298.15 K (cal/mol K): 31.597
Atomization energy at 0 K (kcal/mol): -1738.9234478771
Atomization energy at 298.15 K (kcal/mol): -1748.693763007
Atomization enthalpy at 298.15 K (kcal/mol): -1758.176051506
Atomization free energy at 298.15 K (kcal/mol): -1623.7190705671