Molecule SMILES: C#CC12CN3CC1C23
Rotational constants A, B, C (GHz): 5.63326, 1.68002, 1.53116
Dipole moment mu (Debye): 1.1398
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 836.0245
Zero-point vibrational energy (Hartree): 0.11942
Internal energy at 0 K (Hartree): -325.412098
Internal energy at 298.15 K (Hartree): -325.405717
Enthalpy at 298.15 K (Hartree): -325.404773
Free energy at 298.15 K (Hartree): -325.442305
Heat capacity at 298.15 K (cal/mol K): 25.67
Atomization energy at 0 K (kcal/mol): -1505.345145298
Atomization energy at 298.15 K (kcal/mol): -1514.673694092
Atomization enthalpy at 298.15 K (kcal/mol): -1522.971245599
Atomization free energy at 298.15 K (kcal/mol): -1404.1768893