Molecule SMILES: N#CC1=CCC2NC12
Rotational constants A, B, C (GHz): 4.84864, 1.6135, 1.30809
Dipole moment mu (Debye): 5.0155
Isotropic polarizability alpha (Bohr^3): 69.65
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0464
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 895.662
Zero-point vibrational energy (Hartree): 0.109561
Internal energy at 0 K (Hartree): -341.583385
Internal energy at 298.15 K (Hartree): -341.577015
Enthalpy at 298.15 K (Hartree): -341.57607
Free energy at 298.15 K (Hartree): -341.613925
Heat capacity at 298.15 K (cal/mol K): 24.41
Atomization energy at 0 K (kcal/mol): -1464.225108037
Atomization energy at 298.15 K (kcal/mol): -1472.6713791771
Atomization enthalpy at 298.15 K (kcal/mol): -1480.37530717
Atomization free energy at 298.15 K (kcal/mol): -1369.643186503