Molecule SMILES: N=C1NC=C(O1)C#N
Rotational constants A, B, C (GHz): 6.57841, 1.40936, 1.16069
Dipole moment mu (Debye): 4.0706
Isotropic polarizability alpha (Bohr^3): 63.71
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.1791
Electronic spatial extent r2 (Bohr^2): 923.1079
Zero-point vibrational energy (Hartree): 0.073685
Internal energy at 0 K (Hartree): -393.613934
Internal energy at 298.15 K (Hartree): -393.6074
Enthalpy at 298.15 K (Hartree): -393.606456
Free energy at 298.15 K (Hartree): -393.644737
Heat capacity at 298.15 K (cal/mol K): 23.849
Atomization energy at 0 K (kcal/mol): -1198.457476285
Atomization energy at 298.15 K (kcal/mol): -1204.133922699
Atomization enthalpy at 298.15 K (kcal/mol): -1210.059490186
Atomization free energy at 298.15 K (kcal/mol): -1123.532901685