Molecule SMILES: C#CC12CC3C1CCN23
Rotational constants A, B, C (GHz): 2.71851, 1.7596, 1.39627
Dipole moment mu (Debye): 1.5317
Isotropic polarizability alpha (Bohr^3): 82.59
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 982.6768
Zero-point vibrational energy (Hartree): 0.149014
Internal energy at 0 K (Hartree): -364.723956
Internal energy at 298.15 K (Hartree): -364.716768
Enthalpy at 298.15 K (Hartree): -364.715823
Free energy at 298.15 K (Hartree): -364.755321
Heat capacity at 298.15 K (cal/mol K): 29.456
Atomization energy at 0 K (kcal/mol): -1796.848176158
Atomization energy at 298.15 K (kcal/mol): -1808.3366109301
Atomization enthalpy at 298.15 K (kcal/mol): -1818.411895434
Atomization free energy at 298.15 K (kcal/mol): -1673.9084954051