Molecule SMILES: CN1CC(=O)C1CC#C
Rotational constants A, B, C (GHz): 2.56306, 1.21079, 0.86189
Dipole moment mu (Debye): 2.2357
Isotropic polarizability alpha (Bohr^3): 79.39
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 1316.4287
Zero-point vibrational energy (Hartree): 0.144537
Internal energy at 0 K (Hartree): -401.904117
Internal energy at 298.15 K (Hartree): -401.894695
Enthalpy at 298.15 K (Hartree): -401.89375
Free energy at 298.15 K (Hartree): -401.938778
Heat capacity at 298.15 K (cal/mol K): 34.212
Atomization energy at 0 K (kcal/mol): -1773.224972344
Atomization energy at 298.15 K (kcal/mol): -1783.310924501
Atomization enthalpy at 298.15 K (kcal/mol): -1793.386209005
Atomization free energy at 298.15 K (kcal/mol): -1652.097537583