Molecule SMILES: CN1CC1(C)CCC#C
Rotational constants A, B, C (GHz): 3.39444, 0.78802, 0.76512
Dipole moment mu (Debye): 1.8212
Isotropic polarizability alpha (Bohr^3): 89.62
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0596
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 1618.7185
Zero-point vibrational energy (Hartree): 0.191132
Internal energy at 0 K (Hartree): -367.154029
Internal energy at 298.15 K (Hartree): -367.143442
Enthalpy at 298.15 K (Hartree): -367.142498
Free energy at 298.15 K (Hartree): -367.189879
Heat capacity at 298.15 K (cal/mol K): 38.998
Atomization energy at 0 K (kcal/mol): -2066.037614487
Atomization energy at 298.15 K (kcal/mol): -2078.947357144
Atomization enthalpy at 298.15 K (kcal/mol): -2091.395253177
Atomization free energy at 298.15 K (kcal/mol): -1919.170388055