Molecule SMILES: CN1C(=N)CN=C1C#N
Rotational constants A, B, C (GHz): 3.23266, 1.38715, 0.98251
Dipole moment mu (Debye): 2.9608
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0659
HOMO-LUMO gap (Hartree): 0.1791
Electronic spatial extent r2 (Bohr^2): 1128.2083
Zero-point vibrational energy (Hartree): 0.113568
Internal energy at 0 K (Hartree): -413.02201
Internal energy at 298.15 K (Hartree): -413.013538
Enthalpy at 298.15 K (Hartree): -413.012594
Free energy at 298.15 K (Hartree): -413.056088
Heat capacity at 298.15 K (cal/mol K): 29.592
Atomization energy at 0 K (kcal/mol): -1538.067229612
Atomization energy at 298.15 K (kcal/mol): -1546.082402069
Atomization enthalpy at 298.15 K (kcal/mol): -1554.379326067
Atomization free energy at 298.15 K (kcal/mol): -1435.962102677