Molecule SMILES: CN1C2CC1C(=C2)C#C
Rotational constants A, B, C (GHz): 3.94275, 1.14553, 1.06241
Dipole moment mu (Debye): 1.3809
Isotropic polarizability alpha (Bohr^3): 88.69
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.1861
Electronic spatial extent r2 (Bohr^2): 1192.097
Zero-point vibrational energy (Hartree): 0.147038
Internal energy at 0 K (Hartree): -364.721696
Internal energy at 298.15 K (Hartree): -364.71372
Enthalpy at 298.15 K (Hartree): -364.712776
Free energy at 298.15 K (Hartree): -364.753847
Heat capacity at 298.15 K (cal/mol K): 31.845
Atomization energy at 0 K (kcal/mol): -1795.430005818
Atomization energy at 298.15 K (kcal/mol): -1806.4239634981
Atomization enthalpy at 298.15 K (kcal/mol): -1816.499875511
Atomization free energy at 298.15 K (kcal/mol): -1672.983547139