Molecule SMILES: CC12CCC3C(C13)C2=O
Rotational constants A, B, C (GHz): 2.38092, 1.87696, 1.51679
Dipole moment mu (Debye): 3.3897
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 974.0873
Zero-point vibrational energy (Hartree): 0.160441
Internal energy at 0 K (Hartree): -385.904563
Internal energy at 298.15 K (Hartree): -385.896888
Enthalpy at 298.15 K (Hartree): -385.895944
Free energy at 298.15 K (Hartree): -385.936391
Heat capacity at 298.15 K (cal/mol K): 30.536
Atomization energy at 0 K (kcal/mol): -1922.1090127021
Atomization energy at 298.15 K (kcal/mol): -1934.1804033351
Atomization enthalpy at 298.15 K (kcal/mol): -1944.849311353
Atomization free energy at 298.15 K (kcal/mol): -1792.8264709771