Molecule SMILES: CCN1CC1(CC)C#C
Rotational constants A, B, C (GHz): 2.46925, 1.06242, 0.85891
Dipole moment mu (Debye): 1.4426
Isotropic polarizability alpha (Bohr^3): 90.79
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0445
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1475.5069
Zero-point vibrational energy (Hartree): 0.191026
Internal energy at 0 K (Hartree): -367.154327
Internal energy at 298.15 K (Hartree): -367.143715
Enthalpy at 298.15 K (Hartree): -367.14277
Free energy at 298.15 K (Hartree): -367.189952
Heat capacity at 298.15 K (cal/mol K): 39.122
Atomization energy at 0 K (kcal/mol): -2066.224612169
Atomization energy at 298.15 K (kcal/mol): -2079.118667101
Atomization enthalpy at 298.15 K (kcal/mol): -2091.565935625
Atomization free energy at 298.15 K (kcal/mol): -1919.216196212