Molecule SMILES: CCN1CC1C#CC
Rotational constants A, B, C (GHz): 3.78377, 1.05039, 0.88546
Dipole moment mu (Debye): 1.4705
Isotropic polarizability alpha (Bohr^3): 82.49
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): 0.0427
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1366.0224
Zero-point vibrational energy (Hartree): 0.16344
Internal energy at 0 K (Hartree): -327.87655
Internal energy at 298.15 K (Hartree): -327.866982
Enthalpy at 298.15 K (Hartree): -327.866037
Free energy at 298.15 K (Hartree): -327.912692
Heat capacity at 298.15 K (cal/mol K): 33.152
Atomization energy at 0 K (kcal/mol): -1796.107715538
Atomization energy at 298.15 K (kcal/mol): -1806.990604125
Atomization enthalpy at 298.15 K (kcal/mol): -1817.659512143
Atomization free energy at 298.15 K (kcal/mol): -1671.921801911