Molecule SMILES: N#CC1NCC=CC=C1
Rotational constants A, B, C (GHz): 3.35354, 1.2411, 0.94117
Dipole moment mu (Debye): 3.8949
Isotropic polarizability alpha (Bohr^3): 82.18
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.1894
Electronic spatial extent r2 (Bohr^2): 1203.0897
Zero-point vibrational energy (Hartree): 0.138043
Internal energy at 0 K (Hartree): -380.873521
Internal energy at 298.15 K (Hartree): -380.865623
Enthalpy at 298.15 K (Hartree): -380.864679
Free energy at 298.15 K (Hartree): -380.906297
Heat capacity at 298.15 K (cal/mol K): 30.044
Atomization energy at 0 K (kcal/mol): -1742.097388399
Atomization energy at 298.15 K (kcal/mol): -1752.2511115281
Atomization enthalpy at 298.15 K (kcal/mol): -1761.734027536
Atomization free energy at 298.15 K (kcal/mol): -1626.420496812