Molecule SMILES: CN1CC1(C)C(=O)C#C
Rotational constants A, B, C (GHz): 2.87028, 1.19512, 1.00203
Dipole moment mu (Debye): 3.7076
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0606
HOMO-LUMO gap (Hartree): 0.1739
Electronic spatial extent r2 (Bohr^2): 1240.6895
Zero-point vibrational energy (Hartree): 0.143628
Internal energy at 0 K (Hartree): -401.892875
Internal energy at 298.15 K (Hartree): -401.88298
Enthalpy at 298.15 K (Hartree): -401.882036
Free energy at 298.15 K (Hartree): -401.928103
Heat capacity at 298.15 K (cal/mol K): 35.778
Atomization energy at 0 K (kcal/mol): -1766.170516166
Atomization energy at 298.15 K (kcal/mol): -1775.959656566
Atomization enthalpy at 298.15 K (kcal/mol): -1786.035568579
Atomization free energy at 298.15 K (kcal/mol): -1645.3988790081