Molecule SMILES: COC1CC(C1)C=O
Rotational constants A, B, C (GHz): 6.6141, 0.96348, 0.91721
Dipole moment mu (Debye): 2.8786
Isotropic polarizability alpha (Bohr^3): 69.88
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1264.8314
Zero-point vibrational energy (Hartree): 0.151926
Internal energy at 0 K (Hartree): -384.926844
Internal energy at 298.15 K (Hartree): -384.918218
Enthalpy at 298.15 K (Hartree): -384.917274
Free energy at 298.15 K (Hartree): -384.960796
Heat capacity at 298.15 K (cal/mol K): 30.289
Atomization energy at 0 K (kcal/mol): -1703.2627389161
Atomization energy at 298.15 K (kcal/mol): -1713.8475607281
Atomization enthalpy at 298.15 K (kcal/mol): -1723.92410025
Atomization free energy at 298.15 K (kcal/mol): -1584.18412104