Molecule SMILES: COCC1CC1(O)CO
Rotational constants A, B, C (GHz): 3.51249, 0.79788, 0.75555
Dipole moment mu (Debye): 1.1925
Isotropic polarizability alpha (Bohr^3): 76.95
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 1605.9488
Zero-point vibrational energy (Hartree): 0.179726
Internal energy at 0 K (Hartree): -461.325291
Internal energy at 298.15 K (Hartree): -461.314705
Enthalpy at 298.15 K (Hartree): -461.313761
Free energy at 298.15 K (Hartree): -461.361403
Heat capacity at 298.15 K (cal/mol K): 37.95
Atomization energy at 0 K (kcal/mol): -1912.4252938141
Atomization energy at 298.15 K (kcal/mol): -1924.4458562181
Atomization enthalpy at 298.15 K (kcal/mol): -1936.3007562461
Atomization free energy at 298.15 K (kcal/mol): -1771.9479915291