Molecule SMILES: CN1CC1(C)CC#C
Rotational constants A, B, C (GHz): 3.34948, 1.3727, 1.29983
Dipole moment mu (Debye): 1.4204
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0545
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 1062.7905
Zero-point vibrational energy (Hartree): 0.162564
Internal energy at 0 K (Hartree): -327.865688
Internal energy at 298.15 K (Hartree): -327.856465
Enthalpy at 298.15 K (Hartree): -327.855521
Free energy at 298.15 K (Hartree): -327.899225
Heat capacity at 298.15 K (cal/mol K): 34.159
Atomization energy at 0 K (kcal/mol): -1789.29171278
Atomization energy at 298.15 K (kcal/mol): -1800.391091972
Atomization enthalpy at 298.15 K (kcal/mol): -1811.060627499
Atomization free energy at 298.15 K (kcal/mol): -1663.471138208