Molecule SMILES: OC12CC(C1)C2CC=O
Rotational constants A, B, C (GHz): 3.17239, 1.07, 0.9389
Dipole moment mu (Debye): 4.1899
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1285.4093
Zero-point vibrational energy (Hartree): 0.158173
Internal energy at 0 K (Hartree): -422.983036
Internal energy at 298.15 K (Hartree): -422.97441
Enthalpy at 298.15 K (Hartree): -422.973466
Free energy at 298.15 K (Hartree): -423.017123
Heat capacity at 298.15 K (cal/mol K): 32.481
Atomization energy at 0 K (kcal/mol): -1834.6756736961
Atomization energy at 298.15 K (kcal/mol): -1846.1496757611
Atomization enthalpy at 298.15 K (kcal/mol): -1856.818583779
Atomization free energy at 298.15 K (kcal/mol): -1706.5546511301