Molecule SMILES: N#CC1=CCCC2NC12
Rotational constants A, B, C (GHz): 3.06233, 1.36582, 1.00855
Dipole moment mu (Debye): 5.152
Isotropic polarizability alpha (Bohr^3): 80.68
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1151.4966
Zero-point vibrational energy (Hartree): 0.138868
Internal energy at 0 K (Hartree): -380.876671
Internal energy at 298.15 K (Hartree): -380.869098
Enthalpy at 298.15 K (Hartree): -380.868153
Free energy at 298.15 K (Hartree): -380.90895
Heat capacity at 298.15 K (cal/mol K): 29.04
Atomization energy at 0 K (kcal/mol): -1744.074041749
Atomization energy at 298.15 K (kcal/mol): -1754.4317053031
Atomization enthalpy at 298.15 K (kcal/mol): -1763.913993802
Atomization free energy at 298.15 K (kcal/mol): -1628.085278189