Molecule SMILES: CC(=O)C(OC=O)C#C
Rotational constants A, B, C (GHz): 2.33311, 1.25042, 0.85112
Dipole moment mu (Debye): 5.8209
Isotropic polarizability alpha (Bohr^3): 70.13
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1295.2344
Zero-point vibrational energy (Hartree): 0.107455
Internal energy at 0 K (Hartree): -457.756466
Internal energy at 298.15 K (Hartree): -457.746739
Enthalpy at 298.15 K (Hartree): -457.745795
Free energy at 298.15 K (Hartree): -457.791956
Heat capacity at 298.15 K (cal/mol K): 33.435
Atomization energy at 0 K (kcal/mol): -1556.5103466311
Atomization energy at 298.15 K (kcal/mol): -1563.738622802
Atomization enthalpy at 298.15 K (kcal/mol): -1572.0355468001
Atomization free energy at 298.15 K (kcal/mol): -1455.7556190641