Molecule SMILES: NC1C(OC=N)C1C#N
Rotational constants A, B, C (GHz): 2.22763, 1.33793, 1.04661
Dipole moment mu (Debye): 4.4505
Isotropic polarizability alpha (Bohr^3): 72.2
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1180.4163
Zero-point vibrational energy (Hartree): 0.123766
Internal energy at 0 K (Hartree): -434.045467
Internal energy at 298.15 K (Hartree): -434.036294
Enthalpy at 298.15 K (Hartree): -434.03535
Free energy at 298.15 K (Hartree): -434.080158
Heat capacity at 298.15 K (cal/mol K): 32.299
Atomization energy at 0 K (kcal/mol): -1564.715026806
Atomization energy at 298.15 K (kcal/mol): -1573.178868198
Atomization enthalpy at 298.15 K (kcal/mol): -1582.068788201
Atomization free energy at 298.15 K (kcal/mol): -1456.361165249