Molecule SMILES: N#CC1NC2CC1C=C2
Rotational constants A, B, C (GHz): 3.26391, 1.50313, 1.40279
Dipole moment mu (Debye): 4.8864
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 969.5941
Zero-point vibrational energy (Hartree): 0.139636
Internal energy at 0 K (Hartree): -380.872917
Internal energy at 298.15 K (Hartree): -380.866082
Enthalpy at 298.15 K (Hartree): -380.865138
Free energy at 298.15 K (Hartree): -380.904103
Heat capacity at 298.15 K (cal/mol K): 27.741
Atomization energy at 0 K (kcal/mol): -1741.718372963
Atomization energy at 298.15 K (kcal/mol): -1752.539138159
Atomization enthalpy at 298.15 K (kcal/mol): -1762.022054167
Atomization free energy at 298.15 K (kcal/mol): -1625.043742066