Molecule SMILES: N=C1CN=CN1
Rotational constants A, B, C (GHz): 8.5241, 3.71634, 2.63002
Dipole moment mu (Debye): 3.4388
Isotropic polarizability alpha (Bohr^3): 48.64
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 470.3702
Zero-point vibrational energy (Hartree): 0.08707
Internal energy at 0 K (Hartree): -281.491976
Internal energy at 298.15 K (Hartree): -281.486859
Enthalpy at 298.15 K (Hartree): -281.485915
Free energy at 298.15 K (Hartree): -281.520391
Heat capacity at 298.15 K (cal/mol K): 18.459
Atomization energy at 0 K (kcal/mol): -1065.957068408
Atomization energy at 298.15 K (kcal/mol): -1072.522067566
Atomization enthalpy at 298.15 K (kcal/mol): -1078.448890071
Atomization free energy at 298.15 K (kcal/mol): -994.673301026