Molecule SMILES: CCN1CC1CC#CC
Rotational constants A, B, C (GHz): 2.60827, 0.80935, 0.66437
Dipole moment mu (Debye): 1.0484
Isotropic polarizability alpha (Bohr^3): 91.96
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 1785.7991
Zero-point vibrational energy (Hartree): 0.191809
Internal energy at 0 K (Hartree): -367.161609
Internal energy at 298.15 K (Hartree): -367.150721
Enthalpy at 298.15 K (Hartree): -367.149777
Free energy at 298.15 K (Hartree): -367.199734
Heat capacity at 298.15 K (cal/mol K): 38.056
Atomization energy at 0 K (kcal/mol): -2070.794132707
Atomization energy at 298.15 K (kcal/mol): -2083.514995155
Atomization enthalpy at 298.15 K (kcal/mol): -2095.962891188
Atomization free energy at 298.15 K (kcal/mol): -1925.35448925