Molecule SMILES: C#CC1C2C3CC1N23
Rotational constants A, B, C (GHz): 4.86036, 1.78659, 1.66056
Dipole moment mu (Debye): 1.2902
Isotropic polarizability alpha (Bohr^3): 69.18
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 803.4084
Zero-point vibrational energy (Hartree): 0.119918
Internal energy at 0 K (Hartree): -325.429147
Internal energy at 298.15 K (Hartree): -325.422827
Enthalpy at 298.15 K (Hartree): -325.421883
Free energy at 298.15 K (Hartree): -325.459445
Heat capacity at 298.15 K (cal/mol K): 25.102
Atomization energy at 0 K (kcal/mol): -1516.043546239
Atomization energy at 298.15 K (kcal/mol): -1525.4103730821
Atomization enthalpy at 298.15 K (kcal/mol): -1533.707924589
Atomization free energy at 298.15 K (kcal/mol): -1414.9323935601