Molecule SMILES: CN1C2C3CC1(C#C)C23
Rotational constants A, B, C (GHz): 2.71233, 1.65694, 1.33318
Dipole moment mu (Debye): 1.0049
Isotropic polarizability alpha (Bohr^3): 82.63
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1018.1683
Zero-point vibrational energy (Hartree): 0.146788
Internal energy at 0 K (Hartree): -364.704336
Internal energy at 298.15 K (Hartree): -364.696459
Enthalpy at 298.15 K (Hartree): -364.695515
Free energy at 298.15 K (Hartree): -364.736278
Heat capacity at 298.15 K (cal/mol K): 31.605
Atomization energy at 0 K (kcal/mol): -1784.536449578
Atomization energy at 298.15 K (kcal/mol): -1795.5925306491
Atomization enthalpy at 298.15 K (kcal/mol): -1805.668442662
Atomization free energy at 298.15 K (kcal/mol): -1661.9588415181