Molecule SMILES: CC1=CCC2(NC12)C#C
Rotational constants A, B, C (GHz): 3.80464, 1.14855, 1.02987
Dipole moment mu (Debye): 1.1958
Isotropic polarizability alpha (Bohr^3): 85.85
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 1213.0853
Zero-point vibrational energy (Hartree): 0.147119
Internal energy at 0 K (Hartree): -364.76964
Internal energy at 298.15 K (Hartree): -364.761233
Enthalpy at 298.15 K (Hartree): -364.760289
Free energy at 298.15 K (Hartree): -364.802255
Heat capacity at 298.15 K (cal/mol K): 32.775
Atomization energy at 0 K (kcal/mol): -1825.515297314
Atomization energy at 298.15 K (kcal/mol): -1836.2387986151
Atomization enthalpy at 298.15 K (kcal/mol): -1846.314710628
Atomization free energy at 298.15 K (kcal/mol): -1703.3600028111