Molecule SMILES: CN1C(CC#C)C1(C)C
Rotational constants A, B, C (GHz): 2.91348, 0.98642, 0.92966
Dipole moment mu (Debye): 1.3868
Isotropic polarizability alpha (Bohr^3): 89.08
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): 0.0536
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1412.1315
Zero-point vibrational energy (Hartree): 0.190123
Internal energy at 0 K (Hartree): -367.153543
Internal energy at 298.15 K (Hartree): -367.142603
Enthalpy at 298.15 K (Hartree): -367.141659
Free energy at 298.15 K (Hartree): -367.189462
Heat capacity at 298.15 K (cal/mol K): 40.066
Atomization energy at 0 K (kcal/mol): -2065.732645113
Atomization energy at 298.15 K (kcal/mol): -2078.4208770931
Atomization enthalpy at 298.15 K (kcal/mol): -2090.868773126
Atomization free energy at 298.15 K (kcal/mol): -1918.908716802