Molecule SMILES: OCC(O)C1=NC=CO1
Rotational constants A, B, C (GHz): 4.11481, 1.01973, 0.88303
Dipole moment mu (Debye): 3.0124
Isotropic polarizability alpha (Bohr^3): 66.78
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 1275.1303
Zero-point vibrational energy (Hartree): 0.124896
Internal energy at 0 K (Hartree): -475.043943
Internal energy at 298.15 K (Hartree): -475.035654
Enthalpy at 298.15 K (Hartree): -475.03471
Free energy at 298.15 K (Hartree): -475.077654
Heat capacity at 298.15 K (cal/mol K): 30.141
Atomization energy at 0 K (kcal/mol): -1587.9579601661
Atomization energy at 298.15 K (kcal/mol): -1596.976519514
Atomization enthalpy at 298.15 K (kcal/mol): -1605.866439517
Atomization free energy at 298.15 K (kcal/mol): -1479.093306283