Molecule SMILES: C#CC12CCN3C1CC23
Rotational constants A, B, C (GHz): 3.09452, 1.70581, 1.27246
Dipole moment mu (Debye): 0.9139
Isotropic polarizability alpha (Bohr^3): 82.51
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1001.6417
Zero-point vibrational energy (Hartree): 0.14895
Internal energy at 0 K (Hartree): -364.722436
Internal energy at 298.15 K (Hartree): -364.715263
Enthalpy at 298.15 K (Hartree): -364.714319
Free energy at 298.15 K (Hartree): -364.753697
Heat capacity at 298.15 K (cal/mol K): 29.526
Atomization energy at 0 K (kcal/mol): -1795.8943624781
Atomization energy at 298.15 K (kcal/mol): -1807.3922098851
Atomization enthalpy at 298.15 K (kcal/mol): -1817.468121898
Atomization free energy at 298.15 K (kcal/mol): -1672.8894207891