Molecule SMILES: C#CC(=O)c1ncco1
Rotational constants A, B, C (GHz): 3.82396, 1.27192, 0.95445
Dipole moment mu (Debye): 2.8364
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): -0.0895
HOMO-LUMO gap (Hartree): 0.1776
Electronic spatial extent r2 (Bohr^2): 1120.5408
Zero-point vibrational energy (Hartree): 0.07721
Internal energy at 0 K (Hartree): -435.486068
Internal energy at 298.15 K (Hartree): -435.478661
Enthalpy at 298.15 K (Hartree): -435.477717
Free energy at 298.15 K (Hartree): -435.518646
Heat capacity at 298.15 K (cal/mol K): 26.421
Atomization energy at 0 K (kcal/mol): -1375.247469382
Atomization energy at 298.15 K (kcal/mol): -1381.265908201
Atomization enthalpy at 298.15 K (kcal/mol): -1387.783844184
Atomization free energy at 298.15 K (kcal/mol): -1292.6697950181