Molecule SMILES: N=C1CN=CN1CC#N
Rotational constants A, B, C (GHz): 3.02557, 1.24331, 0.97048
Dipole moment mu (Debye): 3.3115
Isotropic polarizability alpha (Bohr^3): 72.66
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1174.8061
Zero-point vibrational energy (Hartree): 0.114278
Internal energy at 0 K (Hartree): -413.017734
Internal energy at 298.15 K (Hartree): -413.009702
Enthalpy at 298.15 K (Hartree): -413.008758
Free energy at 298.15 K (Hartree): -413.051833
Heat capacity at 298.15 K (cal/mol K): 28.525
Atomization energy at 0 K (kcal/mol): -1535.384001128
Atomization energy at 298.15 K (kcal/mol): -1543.675277545
Atomization enthalpy at 298.15 K (kcal/mol): -1551.972201543
Atomization free energy at 298.15 K (kcal/mol): -1433.292051882