Molecule SMILES: CN1C2C3NC2C13C#C
Rotational constants A, B, C (GHz): 2.34264, 1.92384, 1.25261
Dipole moment mu (Debye): 1.5865
Isotropic polarizability alpha (Bohr^3): 80.04
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1018.0597
Zero-point vibrational energy (Hartree): 0.134904
Internal energy at 0 K (Hartree): -380.708792
Internal energy at 298.15 K (Hartree): -380.701011
Enthalpy at 298.15 K (Hartree): -380.700067
Free energy at 298.15 K (Hartree): -380.740746
Heat capacity at 298.15 K (cal/mol K): 30.751
Atomization energy at 0 K (kcal/mol): -1638.728458338
Atomization energy at 298.15 K (kcal/mol): -1648.95560002
Atomization enthalpy at 298.15 K (kcal/mol): -1658.438516028
Atomization free energy at 298.15 K (kcal/mol): -1522.535754353