Molecule SMILES: NC12CC1(NC2=N)C#N
Rotational constants A, B, C (GHz): 2.90631, 1.3679, 1.14735
Dipole moment mu (Debye): 4.0362
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1072.1307
Zero-point vibrational energy (Hartree): 0.113557
Internal energy at 0 K (Hartree): -412.961251
Internal energy at 298.15 K (Hartree): -412.953126
Enthalpy at 298.15 K (Hartree): -412.952182
Free energy at 298.15 K (Hartree): -412.993841
Heat capacity at 298.15 K (cal/mol K): 30.778
Atomization energy at 0 K (kcal/mol): -1499.940410281
Atomization energy at 298.15 K (kcal/mol): -1508.173328361
Atomization enthalpy at 298.15 K (kcal/mol): -1516.470252359
Atomization free energy at 298.15 K (kcal/mol): -1396.901549954