Molecule SMILES: OCC(NCC#C)C=O
Rotational constants A, B, C (GHz): 2.37801, 0.99551, 0.83336
Dipole moment mu (Debye): 3.5564
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0315
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1417.1953
Zero-point vibrational energy (Hartree): 0.144752
Internal energy at 0 K (Hartree): -439.03219
Internal energy at 298.15 K (Hartree): -439.022056
Enthalpy at 298.15 K (Hartree): -439.021112
Free energy at 298.15 K (Hartree): -439.06844
Heat capacity at 298.15 K (cal/mol K): 35.66
Atomization energy at 0 K (kcal/mol): -1716.9160797381
Atomization energy at 298.15 K (kcal/mol): -1726.554617978
Atomization enthalpy at 298.15 K (kcal/mol): -1736.630529991
Atomization free energy at 298.15 K (kcal/mol): -1596.5297331061