Molecule SMILES: OCC(O)C1=COC=N1
Rotational constants A, B, C (GHz): 4.22762, 0.94181, 0.88437
Dipole moment mu (Debye): 2.9479
Isotropic polarizability alpha (Bohr^3): 66.12
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 1298.8102
Zero-point vibrational energy (Hartree): 0.125214
Internal energy at 0 K (Hartree): -475.042053
Internal energy at 298.15 K (Hartree): -475.033871
Enthalpy at 298.15 K (Hartree): -475.032927
Free energy at 298.15 K (Hartree): -475.075689
Heat capacity at 298.15 K (cal/mol K): 29.913
Atomization energy at 0 K (kcal/mol): -1586.7719681561
Atomization energy at 298.15 K (kcal/mol): -1595.857670967
Atomization enthalpy at 298.15 K (kcal/mol): -1604.74759097
Atomization free energy at 298.15 K (kcal/mol): -1477.8602510981