Molecule SMILES: C(C#CC1CC1)C1CN1
Rotational constants A, B, C (GHz): 4.5265, 0.62336, 0.58454
Dipole moment mu (Debye): 1.3831
Isotropic polarizability alpha (Bohr^3): 90.31
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0476
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1947.8171
Zero-point vibrational energy (Hartree): 0.171133
Internal energy at 0 K (Hartree): -365.942519
Internal energy at 298.15 K (Hartree): -365.933145
Enthalpy at 298.15 K (Hartree): -365.932201
Free energy at 298.15 K (Hartree): -365.978709
Heat capacity at 298.15 K (cal/mol K): 33.906
Atomization energy at 0 K (kcal/mol): -1933.6558058111
Atomization energy at 298.15 K (kcal/mol): -1945.5496113971
Atomization enthalpy at 298.15 K (kcal/mol): -1956.81151542
Atomization free energy at 298.15 K (kcal/mol): -1800.3728942111