Molecule SMILES: CN1CC1C1NC1C#C
Rotational constants A, B, C (GHz): 2.5268, 1.3498, 1.09505
Dipole moment mu (Debye): 2.3644
Isotropic polarizability alpha (Bohr^3): 82.38
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1177.3169
Zero-point vibrational energy (Hartree): 0.157953
Internal energy at 0 K (Hartree): -381.963041
Internal energy at 298.15 K (Hartree): -381.953869
Enthalpy at 298.15 K (Hartree): -381.952925
Free energy at 298.15 K (Hartree): -381.99715
Heat capacity at 298.15 K (cal/mol K): 34.354
Atomization energy at 0 K (kcal/mol): -1797.929374165
Atomization energy at 298.15 K (kcal/mol): -1809.060756316
Atomization enthalpy at 298.15 K (kcal/mol): -1819.729664334
Atomization free energy at 298.15 K (kcal/mol): -1669.717990303