Molecule SMILES: CC1=NC(CCO)CO1
Rotational constants A, B, C (GHz): 3.64625, 0.81665, 0.71047
Dipole moment mu (Debye): 1.9794
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1605.3188
Zero-point vibrational energy (Hartree): 0.170591
Internal energy at 0 K (Hartree): -440.307492
Internal energy at 298.15 K (Hartree): -440.297749
Enthalpy at 298.15 K (Hartree): -440.296805
Free energy at 298.15 K (Hartree): -440.343228
Heat capacity at 298.15 K (cal/mol K): 34.38
Atomization energy at 0 K (kcal/mol): -1889.3279425421
Atomization energy at 298.15 K (kcal/mol): -1900.9889422891
Atomization enthalpy at 298.15 K (kcal/mol): -1912.250846312
Atomization free energy at 298.15 K (kcal/mol): -1755.248094512