Molecule SMILES: C#CC1C2CC1N1CC21
Rotational constants A, B, C (GHz): 4.1882, 1.29982, 1.23157
Dipole moment mu (Debye): 1.0164
Isotropic polarizability alpha (Bohr^3): 82.08
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0472
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1054.2007
Zero-point vibrational energy (Hartree): 0.149283
Internal energy at 0 K (Hartree): -364.71514
Internal energy at 298.15 K (Hartree): -364.708123
Enthalpy at 298.15 K (Hartree): -364.707179
Free energy at 298.15 K (Hartree): -364.746201
Heat capacity at 298.15 K (cal/mol K): 29.414
Atomization energy at 0 K (kcal/mol): -1791.3160568141
Atomization energy at 298.15 K (kcal/mol): -1802.9117956251
Atomization enthalpy at 298.15 K (kcal/mol): -1812.987707638
Atomization free energy at 298.15 K (kcal/mol): -1668.1856133251