Molecule SMILES: CC(C#C)C(=O)C1CN1
Rotational constants A, B, C (GHz): 3.33832, 0.9847, 0.88214
Dipole moment mu (Debye): 2.1789
Isotropic polarizability alpha (Bohr^3): 79.62
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1363.7428
Zero-point vibrational energy (Hartree): 0.1456
Internal energy at 0 K (Hartree): -401.90379
Internal energy at 298.15 K (Hartree): -401.894185
Enthalpy at 298.15 K (Hartree): -401.893241
Free energy at 298.15 K (Hartree): -401.939044
Heat capacity at 298.15 K (cal/mol K): 34.469
Atomization energy at 0 K (kcal/mol): -1773.0197769011
Atomization energy at 298.15 K (kcal/mol): -1782.9908949111
Atomization enthalpy at 298.15 K (kcal/mol): -1793.066806924
Atomization free energy at 298.15 K (kcal/mol): -1652.2644549771