Molecule SMILES: C#CC1C2C=CC1N2C
Rotational constants A, B, C (GHz): 4.15841, 1.26778, 1.1918
Dipole moment mu (Debye): 0.9451
Isotropic polarizability alpha (Bohr^3): 82.73
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1091.3816
Zero-point vibrational energy (Hartree): 0.147162
Internal energy at 0 K (Hartree): -364.718834
Internal energy at 298.15 K (Hartree): -364.710953
Enthalpy at 298.15 K (Hartree): -364.710009
Free energy at 298.15 K (Hartree): -364.750728
Heat capacity at 298.15 K (cal/mol K): 31.638
Atomization energy at 0 K (kcal/mol): -1793.6340750601
Atomization energy at 298.15 K (kcal/mol): -1804.6876460951
Atomization enthalpy at 298.15 K (kcal/mol): -1814.763558108
Atomization free energy at 298.15 K (kcal/mol): -1671.0263465681