Molecule SMILES: CC1C(C)N1CC#C
Rotational constants A, B, C (GHz): 3.61043, 1.35136, 1.16732
Dipole moment mu (Debye): 1.6725
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0504
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1099.7331
Zero-point vibrational energy (Hartree): 0.162767
Internal energy at 0 K (Hartree): -327.858949
Internal energy at 298.15 K (Hartree): -327.849607
Enthalpy at 298.15 K (Hartree): -327.848663
Free energy at 298.15 K (Hartree): -327.892963
Heat capacity at 298.15 K (cal/mol K): 33.967
Atomization energy at 0 K (kcal/mol): -1785.062929629
Atomization energy at 298.15 K (kcal/mol): -1796.08763525
Atomization enthalpy at 298.15 K (kcal/mol): -1806.757170777
Atomization free energy at 298.15 K (kcal/mol): -1659.5416768501