Molecule SMILES: COC1COC1CC=O
Rotational constants A, B, C (GHz): 3.24325, 0.89591, 0.74754
Dipole moment mu (Debye): 4.6747
Isotropic polarizability alpha (Bohr^3): 73.55
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1513.758
Zero-point vibrational energy (Hartree): 0.156458
Internal energy at 0 K (Hartree): -460.134935
Internal energy at 298.15 K (Hartree): -460.125111
Enthalpy at 298.15 K (Hartree): -460.124166
Free energy at 298.15 K (Hartree): -460.171507
Heat capacity at 298.15 K (cal/mol K): 33.381
Atomization energy at 0 K (kcal/mol): -1793.3178105241
Atomization energy at 298.15 K (kcal/mol): -1804.039429298
Atomization enthalpy at 298.15 K (kcal/mol): -1814.707709807
Atomization free energy at 298.15 K (kcal/mol): -1666.5001241511