Molecule SMILES: CC1C(C#C)N1C
Rotational constants A, B, C (GHz): 3.61776, 2.31558, 1.94432
Dipole moment mu (Debye): 1.1162
Isotropic polarizability alpha (Bohr^3): 67.24
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 748.1061
Zero-point vibrational energy (Hartree): 0.134592
Internal energy at 0 K (Hartree): -288.576123
Internal energy at 298.15 K (Hartree): -288.568173
Enthalpy at 298.15 K (Hartree): -288.567229
Free energy at 298.15 K (Hartree): -288.607726
Heat capacity at 298.15 K (cal/mol K): 28.931
Atomization energy at 0 K (kcal/mol): -1511.777740057
Atomization energy at 298.15 K (kcal/mol): -1521.0096524651
Atomization enthalpy at 298.15 K (kcal/mol): -1529.900827486
Atomization free energy at 298.15 K (kcal/mol): -1407.2416432561