Molecule SMILES: CC1CN1CC(=O)C#C
Rotational constants A, B, C (GHz): 3.09883, 0.95109, 0.82216
Dipole moment mu (Debye): 2.8826
Isotropic polarizability alpha (Bohr^3): 79.91
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0562
HOMO-LUMO gap (Hartree): 0.1804
Electronic spatial extent r2 (Bohr^2): 1432.8826
Zero-point vibrational energy (Hartree): 0.144361
Internal energy at 0 K (Hartree): -401.889146
Internal energy at 298.15 K (Hartree): -401.879407
Enthalpy at 298.15 K (Hartree): -401.878463
Free energy at 298.15 K (Hartree): -401.925136
Heat capacity at 298.15 K (cal/mol K): 34.615
Atomization energy at 0 K (kcal/mol): -1763.830535105
Atomization energy at 298.15 K (kcal/mol): -1773.7175669091
Atomization enthalpy at 298.15 K (kcal/mol): -1783.793478922
Atomization free energy at 298.15 K (kcal/mol): -1643.537059805