Molecule SMILES: N#CC1C2C=CC1N2C
Rotational constants A, B, C (GHz): 4.16413, 1.28067, 1.20395
Dipole moment mu (Debye): 3.8355
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1060.1262
Zero-point vibrational energy (Hartree): 0.136935
Internal energy at 0 K (Hartree): -380.827053
Internal energy at 298.15 K (Hartree): -380.819533
Enthalpy at 298.15 K (Hartree): -380.818589
Free energy at 298.15 K (Hartree): -380.858775
Heat capacity at 298.15 K (cal/mol K): 29.538
Atomization energy at 0 K (kcal/mol): -1712.938300187
Atomization energy at 298.15 K (kcal/mol): -1723.329221718
Atomization enthalpy at 298.15 K (kcal/mol): -1732.812137726
Atomization free energy at 298.15 K (kcal/mol): -1596.600014114