Molecule SMILES: OCC(CC=O)C#C
Rotational constants A, B, C (GHz): 3.18058, 1.43143, 1.03284
Dipole moment mu (Debye): 3.6821
Isotropic polarizability alpha (Bohr^3): 67.61
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1091.3254
Zero-point vibrational energy (Hartree): 0.127632
Internal energy at 0 K (Hartree): -383.710346
Internal energy at 298.15 K (Hartree): -383.701577
Enthalpy at 298.15 K (Hartree): -383.700633
Free energy at 298.15 K (Hartree): -383.743922
Heat capacity at 298.15 K (cal/mol K): 31.286
Atomization energy at 0 K (kcal/mol): -1567.7509153481
Atomization energy at 298.15 K (kcal/mol): -1576.4688978851
Atomization enthalpy at 298.15 K (kcal/mol): -1585.359445397
Atomization free energy at 298.15 K (kcal/mol): -1461.8073158601