Molecule SMILES: C#CC1=CCCC2NC12
Rotational constants A, B, C (GHz): 3.06401, 1.36027, 1.0058
Dipole moment mu (Debye): 1.8181
Isotropic polarizability alpha (Bohr^3): 87.33
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 1178.6802
Zero-point vibrational energy (Hartree): 0.148978
Internal energy at 0 K (Hartree): -364.769975
Internal energy at 298.15 K (Hartree): -364.762011
Enthalpy at 298.15 K (Hartree): -364.761067
Free energy at 298.15 K (Hartree): -364.802421
Heat capacity at 298.15 K (cal/mol K): 31.279
Atomization energy at 0 K (kcal/mol): -1825.725512829
Atomization energy at 298.15 K (kcal/mol): -1836.7270006171
Atomization enthalpy at 298.15 K (kcal/mol): -1846.80291263
Atomization free energy at 298.15 K (kcal/mol): -1703.4641693051