Molecule SMILES: NC(C#N)C(O)CCO
Rotational constants A, B, C (GHz): 2.72586, 0.97561, 0.74979
Dipole moment mu (Debye): 5.3846
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1473.8453
Zero-point vibrational energy (Hartree): 0.158653
Internal energy at 0 K (Hartree): -456.343726
Internal energy at 298.15 K (Hartree): -456.333569
Enthalpy at 298.15 K (Hartree): -456.332625
Free energy at 298.15 K (Hartree): -456.379219
Heat capacity at 298.15 K (cal/mol K): 36.727
Atomization energy at 0 K (kcal/mol): -1763.460932304
Atomization energy at 298.15 K (kcal/mol): -1773.972963072
Atomization enthalpy at 298.15 K (kcal/mol): -1784.64187109
Atomization free energy at 298.15 K (kcal/mol): -1635.605973554