Molecule SMILES: CC12CC1(CO)CC2=O
Rotational constants A, B, C (GHz): 2.77757, 1.21319, 1.00334
Dipole moment mu (Debye): 3.1027
Isotropic polarizability alpha (Bohr^3): 77.13
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 1230.684
Zero-point vibrational energy (Hartree): 0.157605
Internal energy at 0 K (Hartree): -423.02008
Internal energy at 298.15 K (Hartree): -423.010775
Enthalpy at 298.15 K (Hartree): -423.009831
Free energy at 298.15 K (Hartree): -423.054267
Heat capacity at 298.15 K (cal/mol K): 34.357
Atomization energy at 0 K (kcal/mol): -1857.9211170921
Atomization energy at 298.15 K (kcal/mol): -1868.9690405461
Atomization enthalpy at 298.15 K (kcal/mol): -1879.6379485641
Atomization free energy at 298.15 K (kcal/mol): -1729.862845426