Molecule SMILES: CN1C(=O)C2CC12C#C
Rotational constants A, B, C (GHz): 2.93165, 1.35797, 1.12238
Dipole moment mu (Debye): 3.3089
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1105.9911
Zero-point vibrational energy (Hartree): 0.122524
Internal energy at 0 K (Hartree): -400.706258
Internal energy at 298.15 K (Hartree): -400.69767
Enthalpy at 298.15 K (Hartree): -400.696725
Free energy at 298.15 K (Hartree): -400.739464
Heat capacity at 298.15 K (cal/mol K): 31.778
Atomization energy at 0 K (kcal/mol): -1649.409289027
Atomization energy at 298.15 K (kcal/mol): -1658.241478202
Atomization enthalpy at 298.15 K (kcal/mol): -1667.130770696
Atomization free energy at 298.15 K (kcal/mol): -1540.739790443