Molecule SMILES: C#CC12C3C1N1C3CC21
Rotational constants A, B, C (GHz): 3.99647, 1.50224, 1.36681
Dipole moment mu (Debye): 1.3282
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 955.472
Zero-point vibrational energy (Hartree): 0.125166
Internal energy at 0 K (Hartree): -363.487586
Internal energy at 298.15 K (Hartree): -363.481
Enthalpy at 298.15 K (Hartree): -363.480055
Free energy at 298.15 K (Hartree): -363.518338
Heat capacity at 298.15 K (cal/mol K): 27.292
Atomization energy at 0 K (kcal/mol): -1648.8664937421
Atomization energy at 298.15 K (kcal/mol): -1658.9555834441
Atomization enthalpy at 298.15 K (kcal/mol): -1667.844875938
Atomization free energy at 298.15 K (kcal/mol): -1538.9131117441