Molecule SMILES: OC1=CN=C(N1)C1CN1
Rotational constants A, B, C (GHz): 5.55982, 0.96049, 0.86945
Dipole moment mu (Debye): 3.4624
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.1947
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1293.1359
Zero-point vibrational energy (Hartree): 0.126547
Internal energy at 0 K (Hartree): -434.072389
Internal energy at 298.15 K (Hartree): -434.064406
Enthalpy at 298.15 K (Hartree): -434.063462
Free energy at 298.15 K (Hartree): -434.105454
Heat capacity at 298.15 K (cal/mol K): 29.692
Atomization energy at 0 K (kcal/mol): -1581.608824104
Atomization energy at 298.15 K (kcal/mol): -1590.8194012061
Atomization enthalpy at 298.15 K (kcal/mol): -1599.709321209
Atomization free energy at 298.15 K (kcal/mol): -1472.234632913