Molecule SMILES: CC1C2OC1C2(C)C=O
Rotational constants A, B, C (GHz): 3.88307, 1.16752, 1.00492
Dipole moment mu (Debye): 3.077
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1214.1783
Zero-point vibrational energy (Hartree): 0.156792
Internal energy at 0 K (Hartree): -422.965729
Internal energy at 298.15 K (Hartree): -422.956836
Enthalpy at 298.15 K (Hartree): -422.955891
Free energy at 298.15 K (Hartree): -422.999157
Heat capacity at 298.15 K (cal/mol K): 33.489
Atomization energy at 0 K (kcal/mol): -1823.8153754331
Atomization energy at 298.15 K (kcal/mol): -1835.121832595
Atomization enthalpy at 298.15 K (kcal/mol): -1845.790113104
Atomization free energy at 298.15 K (kcal/mol): -1695.2808244361