Molecule SMILES: CCC12COC1C(C)O2
Rotational constants A, B, C (GHz): 2.94553, 1.30291, 1.08721
Dipole moment mu (Debye): 1.3366
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0585
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 1217.6387
Zero-point vibrational energy (Hartree): 0.181304
Internal energy at 0 K (Hartree): -424.197904
Internal energy at 298.15 K (Hartree): -424.188793
Enthalpy at 298.15 K (Hartree): -424.187849
Free energy at 298.15 K (Hartree): -424.231698
Heat capacity at 298.15 K (cal/mol K): 34.27
Atomization energy at 0 K (kcal/mol): -1969.1646575941
Atomization energy at 298.15 K (kcal/mol): -1982.111423282
Atomization enthalpy at 298.15 K (kcal/mol): -1993.9663233101
Atomization free energy at 298.15 K (kcal/mol): -1827.488813119