Molecule SMILES: C#CC12CC1CC1NC21
Rotational constants A, B, C (GHz): 3.20457, 1.41079, 1.24325
Dipole moment mu (Debye): 1.5568
Isotropic polarizability alpha (Bohr^3): 82.28
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0499
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 1060.8361
Zero-point vibrational energy (Hartree): 0.148833
Internal energy at 0 K (Hartree): -364.749169
Internal energy at 298.15 K (Hartree): -364.741674
Enthalpy at 298.15 K (Hartree): -364.74073
Free energy at 298.15 K (Hartree): -364.780739
Heat capacity at 298.15 K (cal/mol K): 30.803
Atomization energy at 0 K (kcal/mol): -1812.6695605751
Atomization energy at 298.15 K (kcal/mol): -1823.9653500841
Atomization enthalpy at 298.15 K (kcal/mol): -1834.041262097
Atomization free energy at 298.15 K (kcal/mol): -1689.8585191671