Molecule SMILES: OC12CC(C1)C2C=O
Rotational constants A, B, C (GHz): 3.46788, 1.84314, 1.55312
Dipole moment mu (Debye): 2.8481
Isotropic polarizability alpha (Bohr^3): 65.56
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 854.6095
Zero-point vibrational energy (Hartree): 0.129804
Internal energy at 0 K (Hartree): -383.694546
Internal energy at 298.15 K (Hartree): -383.687257
Enthalpy at 298.15 K (Hartree): -383.686313
Free energy at 298.15 K (Hartree): -383.726124
Heat capacity at 298.15 K (cal/mol K): 27.553
Atomization energy at 0 K (kcal/mol): -1557.8362731481
Atomization energy at 298.15 K (kcal/mol): -1567.4829690051
Atomization enthalpy at 298.15 K (kcal/mol): -1576.373516517
Atomization free energy at 298.15 K (kcal/mol): -1450.6389106781