Molecule SMILES: CC1(CC2NC12)C#C
Rotational constants A, B, C (GHz): 3.76627, 1.72598, 1.52325
Dipole moment mu (Debye): 1.4435
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0533
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 892.8378
Zero-point vibrational energy (Hartree): 0.141283
Internal energy at 0 K (Hartree): -326.646656
Internal energy at 298.15 K (Hartree): -326.638962
Enthalpy at 298.15 K (Hartree): -326.638018
Free energy at 298.15 K (Hartree): -326.678082
Heat capacity at 298.15 K (cal/mol K): 30.147
Atomization energy at 0 K (kcal/mol): -1652.189781406
Atomization energy at 298.15 K (kcal/mol): -1662.471516371
Atomization enthalpy at 298.15 K (kcal/mol): -1671.955059888
Atomization free energy at 298.15 K (kcal/mol): -1538.4154971071