Molecule SMILES: CC1COC11C(O)C1O
Rotational constants A, B, C (GHz): 2.30557, 1.43457, 1.2238
Dipole moment mu (Debye): 1.8268
Isotropic polarizability alpha (Bohr^3): 71.37
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1122.7454
Zero-point vibrational energy (Hartree): 0.157184
Internal energy at 0 K (Hartree): -460.108406
Internal energy at 298.15 K (Hartree): -460.099085
Enthalpy at 298.15 K (Hartree): -460.098141
Free energy at 298.15 K (Hartree): -460.142548
Heat capacity at 298.15 K (cal/mol K): 34.681
Atomization energy at 0 K (kcal/mol): -1776.6706242631
Atomization energy at 298.15 K (kcal/mol): -1787.707880064
Atomization enthalpy at 298.15 K (kcal/mol): -1798.376788082
Atomization free energy at 298.15 K (kcal/mol): -1648.32809102