Molecule SMILES: CC12CNC1C(N2)C#N
Rotational constants A, B, C (GHz): 3.05865, 1.26709, 1.06541
Dipole moment mu (Debye): 5.1459
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1162.2865
Zero-point vibrational energy (Hartree): 0.148487
Internal energy at 0 K (Hartree): -398.09139
Internal energy at 298.15 K (Hartree): -398.083031
Enthalpy at 298.15 K (Hartree): -398.082086
Free energy at 298.15 K (Hartree): -398.124447
Heat capacity at 298.15 K (cal/mol K): 31.766
Atomization energy at 0 K (kcal/mol): -1729.865355462
Atomization energy at 298.15 K (kcal/mol): -1740.6177221771
Atomization enthalpy at 298.15 K (kcal/mol): -1750.693006681
Atomization free energy at 298.15 K (kcal/mol): -1607.371206099