Molecule SMILES: C(C#CC1CN1)N1CC1
Rotational constants A, B, C (GHz): 4.33218, 0.70758, 0.66392
Dipole moment mu (Debye): 0.8893
Isotropic polarizability alpha (Bohr^3): 86.61
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1723.4123
Zero-point vibrational energy (Hartree): 0.159452
Internal energy at 0 K (Hartree): -381.973824
Internal energy at 298.15 K (Hartree): -381.964629
Enthalpy at 298.15 K (Hartree): -381.963684
Free energy at 298.15 K (Hartree): -382.009795
Heat capacity at 298.15 K (cal/mol K): 32.867
Atomization energy at 0 K (kcal/mol): -1804.695803712
Atomization energy at 298.15 K (kcal/mol): -1815.8127531561
Atomization enthalpy at 298.15 K (kcal/mol): -1826.481033665
Atomization free energy at 298.15 K (kcal/mol): -1677.6528416081