Molecule SMILES: CC1(NC1C#C)C1CC1
Rotational constants A, B, C (GHz): 2.94722, 1.07877, 1.02386
Dipole moment mu (Debye): 2.0051
Isotropic polarizability alpha (Bohr^3): 85.96
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1288.5858
Zero-point vibrational energy (Hartree): 0.169292
Internal energy at 0 K (Hartree): -365.940661
Internal energy at 298.15 K (Hartree): -365.931233
Enthalpy at 298.15 K (Hartree): -365.930289
Free energy at 298.15 K (Hartree): -365.974922
Heat capacity at 298.15 K (cal/mol K): 35.862
Atomization energy at 0 K (kcal/mol): -1932.489894089
Atomization energy at 298.15 K (kcal/mol): -1944.3498141891
Atomization enthalpy at 298.15 K (kcal/mol): -1955.611718212
Atomization free energy at 298.15 K (kcal/mol): -1797.996517628