Molecule SMILES: C#CC12CC3CN1CC23
Rotational constants A, B, C (GHz): 3.33422, 1.60926, 1.39559
Dipole moment mu (Debye): 1.841
Isotropic polarizability alpha (Bohr^3): 82.59
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 973.4225
Zero-point vibrational energy (Hartree): 0.149531
Internal energy at 0 K (Hartree): -364.719188
Internal energy at 298.15 K (Hartree): -364.7123
Enthalpy at 298.15 K (Hartree): -364.711355
Free energy at 298.15 K (Hartree): -364.750126
Heat capacity at 298.15 K (cal/mol K): 28.988
Atomization energy at 0 K (kcal/mol): -1793.856213246
Atomization energy at 298.15 K (kcal/mol): -1805.5329007181
Atomization enthalpy at 298.15 K (kcal/mol): -1815.608185222
Atomization free energy at 298.15 K (kcal/mol): -1670.6485861501