Molecule SMILES: CN=C1NC(CO1)C#N
Rotational constants A, B, C (GHz): 3.4295, 1.06686, 0.99036
Dipole moment mu (Debye): 3.324
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1240.0578
Zero-point vibrational energy (Hartree): 0.125341
Internal energy at 0 K (Hartree): -434.08842
Internal energy at 298.15 K (Hartree): -434.07978
Enthalpy at 298.15 K (Hartree): -434.078836
Free energy at 298.15 K (Hartree): -434.122613
Heat capacity at 298.15 K (cal/mol K): 30.31
Atomization energy at 0 K (kcal/mol): -1591.668420883
Atomization energy at 298.15 K (kcal/mol): -1600.4667245721
Atomization enthalpy at 298.15 K (kcal/mol): -1609.356644575
Atomization free energy at 298.15 K (kcal/mol): -1483.002059844