Molecule SMILES: NC1C2N=COC12C#N
Rotational constants A, B, C (GHz): 2.89255, 1.54454, 1.29067
Dipole moment mu (Debye): 3.1588
Isotropic polarizability alpha (Bohr^3): 67.27
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 972.981
Zero-point vibrational energy (Hartree): 0.102426
Internal energy at 0 K (Hartree): -432.856712
Internal energy at 298.15 K (Hartree): -432.849218
Enthalpy at 298.15 K (Hartree): -432.848274
Free energy at 298.15 K (Hartree): -432.888655
Heat capacity at 298.15 K (cal/mol K): 28.03
Atomization energy at 0 K (kcal/mol): -1446.612185425
Atomization energy at 298.15 K (kcal/mol): -1454.35250894
Atomization enthalpy at 298.15 K (kcal/mol): -1462.056436933
Atomization free energy at 298.15 K (kcal/mol): -1349.904890908