Molecule SMILES: N=C1NC(C#N)C11CO1
Rotational constants A, B, C (GHz): 2.64402, 1.46141, 1.06174
Dipole moment mu (Debye): 2.4263
Isotropic polarizability alpha (Bohr^3): 69.39
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1084.3976
Zero-point vibrational energy (Hartree): 0.100585
Internal energy at 0 K (Hartree): -432.834332
Internal energy at 298.15 K (Hartree): -432.826373
Enthalpy at 298.15 K (Hartree): -432.825429
Free energy at 298.15 K (Hartree): -432.867111
Heat capacity at 298.15 K (cal/mol K): 29.078
Atomization energy at 0 K (kcal/mol): -1432.568534005
Atomization energy at 298.15 K (kcal/mol): -1440.017065835
Atomization enthalpy at 298.15 K (kcal/mol): -1447.720993828
Atomization free energy at 298.15 K (kcal/mol): -1336.385837012