Molecule SMILES: CC12CC(=O)C1C2CO
Rotational constants A, B, C (GHz): 1.96276, 1.51335, 1.01721
Dipole moment mu (Debye): 3.1153
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1222.8109
Zero-point vibrational energy (Hartree): 0.15786
Internal energy at 0 K (Hartree): -423.015714
Internal energy at 298.15 K (Hartree): -423.006642
Enthalpy at 298.15 K (Hartree): -423.005697
Free energy at 298.15 K (Hartree): -423.049702
Heat capacity at 298.15 K (cal/mol K): 34.005
Atomization energy at 0 K (kcal/mol): -1855.1814127981
Atomization energy at 298.15 K (kcal/mol): -1866.375545849
Atomization enthalpy at 298.15 K (kcal/mol): -1877.043826358
Atomization free energy at 298.15 K (kcal/mol): -1726.9982668411