Molecule SMILES: C#CC1NC11CC2CC12
Rotational constants A, B, C (GHz): 3.51991, 1.15775, 1.07456
Dipole moment mu (Debye): 2.0049
Isotropic polarizability alpha (Bohr^3): 83.28
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1181.577
Zero-point vibrational energy (Hartree): 0.147201
Internal energy at 0 K (Hartree): -364.716243
Internal energy at 298.15 K (Hartree): -364.708226
Enthalpy at 298.15 K (Hartree): -364.707282
Free energy at 298.15 K (Hartree): -364.748758
Heat capacity at 298.15 K (cal/mol K): 31.732
Atomization energy at 0 K (kcal/mol): -1792.008199241
Atomization energy at 298.15 K (kcal/mol): -1802.9764290521
Atomization enthalpy at 298.15 K (kcal/mol): -1813.052341065
Atomization free energy at 298.15 K (kcal/mol): -1669.790153838