Molecule SMILES: COC1COCC(O)C1
Rotational constants A, B, C (GHz): 3.01594, 1.04797, 0.82414
Dipole moment mu (Debye): 1.2429
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.3058
Electronic spatial extent r2 (Bohr^2): 1415.9181
Zero-point vibrational energy (Hartree): 0.182418
Internal energy at 0 K (Hartree): -461.352467
Internal energy at 298.15 K (Hartree): -461.34308
Enthalpy at 298.15 K (Hartree): -461.342136
Free energy at 298.15 K (Hartree): -461.386782
Heat capacity at 298.15 K (cal/mol K): 34.885
Atomization energy at 0 K (kcal/mol): -1929.4784783981
Atomization energy at 298.15 K (kcal/mol): -1942.251424093
Atomization enthalpy at 298.15 K (kcal/mol): -1954.106324121
Atomization free energy at 298.15 K (kcal/mol): -1787.87354244