Molecule SMILES: N#CC12NC1CC=C2
Rotational constants A, B, C (GHz): 4.62204, 1.73554, 1.48687
Dipole moment mu (Debye): 3.5915
Isotropic polarizability alpha (Bohr^3): 67.76
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 837.7075
Zero-point vibrational energy (Hartree): 0.109166
Internal energy at 0 K (Hartree): -341.578936
Internal energy at 298.15 K (Hartree): -341.572542
Enthalpy at 298.15 K (Hartree): -341.571598
Free energy at 298.15 K (Hartree): -341.609351
Heat capacity at 298.15 K (cal/mol K): 24.739
Atomization energy at 0 K (kcal/mol): -1461.433320496
Atomization energy at 298.15 K (kcal/mol): -1469.86453142
Atomization enthalpy at 298.15 K (kcal/mol): -1477.569086922
Atomization free energy at 298.15 K (kcal/mol): -1366.772960337