Molecule SMILES: CC1N2CC1(C)C2C#C
Rotational constants A, B, C (GHz): 2.37484, 1.37031, 1.2366
Dipole moment mu (Debye): 2.0074
Isotropic polarizability alpha (Bohr^3): 86.58
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 1161.9314
Zero-point vibrational energy (Hartree): 0.169296
Internal energy at 0 K (Hartree): -365.906269
Internal energy at 298.15 K (Hartree): -365.897171
Enthalpy at 298.15 K (Hartree): -365.896227
Free energy at 298.15 K (Hartree): -365.93953
Heat capacity at 298.15 K (cal/mol K): 35.219
Atomization energy at 0 K (kcal/mol): -1910.908604561
Atomization energy at 298.15 K (kcal/mol): -1922.9756026311
Atomization enthalpy at 298.15 K (kcal/mol): -1934.237506654
Atomization free energy at 298.15 K (kcal/mol): -1775.7877191