Molecule SMILES: C#CC1NC11CCC=C1
Rotational constants A, B, C (GHz): 3.50228, 1.15999, 1.00193
Dipole moment mu (Debye): 1.7352
Isotropic polarizability alpha (Bohr^3): 86.59
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1216.2988
Zero-point vibrational energy (Hartree): 0.147721
Internal energy at 0 K (Hartree): -364.765483
Internal energy at 298.15 K (Hartree): -364.757176
Enthalpy at 298.15 K (Hartree): -364.756232
Free energy at 298.15 K (Hartree): -364.799096
Heat capacity at 298.15 K (cal/mol K): 31.848
Atomization energy at 0 K (kcal/mol): -1822.906742401
Atomization energy at 298.15 K (kcal/mol): -1833.6929946021
Atomization enthalpy at 298.15 K (kcal/mol): -1843.768906615
Atomization free energy at 298.15 K (kcal/mol): -1701.37770188