Molecule SMILES: N#CCC1C=CC2CC12
Rotational constants A, B, C (GHz): 4.12289, 1.05627, 0.92155
Dipole moment mu (Debye): 4.2838
Isotropic polarizability alpha (Bohr^3): 80.82
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1257.82
Zero-point vibrational energy (Hartree): 0.149445
Internal energy at 0 K (Hartree): -364.825575
Internal energy at 298.15 K (Hartree): -364.817812
Enthalpy at 298.15 K (Hartree): -364.816868
Free energy at 298.15 K (Hartree): -364.858219
Heat capacity at 298.15 K (cal/mol K): 29.988
Atomization energy at 0 K (kcal/mol): -1860.615013229
Atomization energy at 298.15 K (kcal/mol): -1871.7426303261
Atomization enthalpy at 298.15 K (kcal/mol): -1881.818542339
Atomization free energy at 298.15 K (kcal/mol): -1738.477916487