Molecule SMILES: CN1CC1C(C)(C)C#C
Rotational constants A, B, C (GHz): 2.06844, 1.38519, 1.23142
Dipole moment mu (Debye): 1.0937
Isotropic polarizability alpha (Bohr^3): 88.14
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): 0.0504
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1209.8208
Zero-point vibrational energy (Hartree): 0.190935
Internal energy at 0 K (Hartree): -367.146159
Internal energy at 298.15 K (Hartree): -367.135709
Enthalpy at 298.15 K (Hartree): -367.134765
Free energy at 298.15 K (Hartree): -367.18064
Heat capacity at 298.15 K (cal/mol K): 39.643
Atomization energy at 0 K (kcal/mol): -2061.099118657
Atomization energy at 298.15 K (kcal/mol): -2074.0948300471
Atomization enthalpy at 298.15 K (kcal/mol): -2086.54272608
Atomization free energy at 298.15 K (kcal/mol): -1913.372832404