Molecule SMILES: CC(C#C)C(=O)N1CC1
Rotational constants A, B, C (GHz): 2.27763, 1.48136, 0.95156
Dipole moment mu (Debye): 2.7342
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1235.6625
Zero-point vibrational energy (Hartree): 0.144983
Internal energy at 0 K (Hartree): -401.912032
Internal energy at 298.15 K (Hartree): -401.902373
Enthalpy at 298.15 K (Hartree): -401.901429
Free energy at 298.15 K (Hartree): -401.947665
Heat capacity at 298.15 K (cal/mol K): 34.615
Atomization energy at 0 K (kcal/mol): -1778.1917060791
Atomization energy at 298.15 K (kcal/mol): -1788.1289386031
Atomization enthalpy at 298.15 K (kcal/mol): -1798.204850616
Atomization free energy at 298.15 K (kcal/mol): -1657.674210066