Molecule SMILES: CN=C1NC=NC1C#C
Rotational constants A, B, C (GHz): 2.3634, 1.51867, 0.99641
Dipole moment mu (Debye): 3.6717
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1176.5521
Zero-point vibrational energy (Hartree): 0.123245
Internal energy at 0 K (Hartree): -396.904636
Internal energy at 298.15 K (Hartree): -396.895616
Enthalpy at 298.15 K (Hartree): -396.894672
Free energy at 298.15 K (Hartree): -396.939051
Heat capacity at 298.15 K (cal/mol K): 32.045
Atomization energy at 0 K (kcal/mol): -1613.01815959
Atomization energy at 298.15 K (kcal/mol): -1621.578637368
Atomization enthalpy at 298.15 K (kcal/mol): -1630.468557371
Atomization free energy at 298.15 K (kcal/mol): -1504.747129221