Molecule SMILES: C#CC1C2C=CCCN12
Rotational constants A, B, C (GHz): 2.66005, 1.42845, 1.41936
Dipole moment mu (Debye): 1.2102
Isotropic polarizability alpha (Bohr^3): 83.36
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1040.0371
Zero-point vibrational energy (Hartree): 0.14846
Internal energy at 0 K (Hartree): -364.756528
Internal energy at 298.15 K (Hartree): -364.748679
Enthalpy at 298.15 K (Hartree): -364.747735
Free energy at 298.15 K (Hartree): -364.78877
Heat capacity at 298.15 K (cal/mol K): 30.981
Atomization energy at 0 K (kcal/mol): -1817.2873993061
Atomization energy at 298.15 K (kcal/mol): -1828.3610506291
Atomization enthalpy at 298.15 K (kcal/mol): -1838.436962642
Atomization free energy at 298.15 K (kcal/mol): -1694.8980439461