Molecule SMILES: COC1C(C)CC1=O
Rotational constants A, B, C (GHz): 2.65142, 1.92943, 1.30675
Dipole moment mu (Debye): 2.1754
Isotropic polarizability alpha (Bohr^3): 68.81
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 989.0128
Zero-point vibrational energy (Hartree): 0.151583
Internal energy at 0 K (Hartree): -384.937529
Internal energy at 298.15 K (Hartree): -384.928784
Enthalpy at 298.15 K (Hartree): -384.927839
Free energy at 298.15 K (Hartree): -384.97102
Heat capacity at 298.15 K (cal/mol K): 31.219
Atomization energy at 0 K (kcal/mol): -1709.967672581
Atomization energy at 298.15 K (kcal/mol): -1720.477820822
Atomization enthalpy at 298.15 K (kcal/mol): -1730.553732835
Atomization free energy at 298.15 K (kcal/mol): -1590.599773056