Molecule SMILES: NC1C(OC1=N)C#N
Rotational constants A, B, C (GHz): 3.66231, 1.56578, 1.20384
Dipole moment mu (Debye): 3.3179
Isotropic polarizability alpha (Bohr^3): 61.16
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 949.3747
Zero-point vibrational energy (Hartree): 0.096
Internal energy at 0 K (Hartree): -394.774643
Internal energy at 298.15 K (Hartree): -394.767046
Enthalpy at 298.15 K (Hartree): -394.766101
Free energy at 298.15 K (Hartree): -394.806937
Heat capacity at 298.15 K (cal/mol K): 26.829
Atomization energy at 0 K (kcal/mol): -1298.9612002521
Atomization energy at 298.15 K (kcal/mol): -1305.747710087
Atomization enthalpy at 298.15 K (kcal/mol): -1312.858642075
Atomization free energy at 298.15 K (kcal/mol): -1211.601279799