Molecule SMILES: NC1C(O)C(O)C1C#N
Rotational constants A, B, C (GHz): 1.94643, 1.81686, 1.3002
Dipole moment mu (Debye): 3.7766
Isotropic polarizability alpha (Bohr^3): 68.01
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 1030.5637
Zero-point vibrational energy (Hartree): 0.135995
Internal energy at 0 K (Hartree): -455.132686
Internal energy at 298.15 K (Hartree): -455.123609
Enthalpy at 298.15 K (Hartree): -455.122665
Free energy at 298.15 K (Hartree): -455.16644
Heat capacity at 298.15 K (cal/mol K): 33.512
Atomization energy at 0 K (kcal/mol): -1631.374052858
Atomization energy at 298.15 K (kcal/mol): -1640.786687858
Atomization enthalpy at 298.15 K (kcal/mol): -1650.269603866
Atomization free energy at 298.15 K (kcal/mol): -1515.798817729