Molecule SMILES: CC12COC1C(C2)C=O
Rotational constants A, B, C (GHz): 2.86186, 1.32192, 1.08252
Dipole moment mu (Debye): 1.5369
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1159.3241
Zero-point vibrational energy (Hartree): 0.157941
Internal energy at 0 K (Hartree): -423.005075
Internal energy at 298.15 K (Hartree): -422.996472
Enthalpy at 298.15 K (Hartree): -422.995528
Free energy at 298.15 K (Hartree): -423.038937
Heat capacity at 298.15 K (cal/mol K): 31.88
Atomization energy at 0 K (kcal/mol): -1848.505344547
Atomization energy at 298.15 K (kcal/mol): -1859.993779319
Atomization enthalpy at 298.15 K (kcal/mol): -1870.662687337
Atomization free energy at 298.15 K (kcal/mol): -1720.243132456