Molecule SMILES: CNC1C(O)C1(O)C#N
Rotational constants A, B, C (GHz): 2.80081, 1.11251, 1.00977
Dipole moment mu (Debye): 3.145
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1239.5481
Zero-point vibrational energy (Hartree): 0.133884
Internal energy at 0 K (Hartree): -455.107878
Internal energy at 298.15 K (Hartree): -455.098028
Enthalpy at 298.15 K (Hartree): -455.097083
Free energy at 298.15 K (Hartree): -455.142602
Heat capacity at 298.15 K (cal/mol K): 35.216
Atomization energy at 0 K (kcal/mol): -1615.8068095861
Atomization energy at 298.15 K (kcal/mol): -1624.734380129
Atomization enthalpy at 298.15 K (kcal/mol): -1634.216668628
Atomization free energy at 298.15 K (kcal/mol): -1500.840258187