Molecule SMILES: COC1(C)CC1OC=O
Rotational constants A, B, C (GHz): 2.51869, 1.14281, 0.97304
Dipole moment mu (Debye): 5.0344
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 1297.9719
Zero-point vibrational energy (Hartree): 0.15554
Internal energy at 0 K (Hartree): -460.1555
Internal energy at 298.15 K (Hartree): -460.145505
Enthalpy at 298.15 K (Hartree): -460.144561
Free energy at 298.15 K (Hartree): -460.190767
Heat capacity at 298.15 K (cal/mol K): 35.331
Atomization energy at 0 K (kcal/mol): -1806.2225331091
Atomization energy at 298.15 K (kcal/mol): -1816.836847844
Atomization enthalpy at 298.15 K (kcal/mol): -1827.505755862
Atomization free energy at 298.15 K (kcal/mol): -1678.585947491