Molecule SMILES: CC(C#C)C(=O)C=O
Rotational constants A, B, C (GHz): 3.50241, 1.42295, 1.19601
Dipole moment mu (Debye): 0.8835
Isotropic polarizability alpha (Bohr^3): 64.5
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.1027
HOMO-LUMO gap (Hartree): 0.1508
Electronic spatial extent r2 (Bohr^2): 1005.5563
Zero-point vibrational energy (Hartree): 0.103008
Internal energy at 0 K (Hartree): -382.521074
Internal energy at 298.15 K (Hartree): -382.512243
Enthalpy at 298.15 K (Hartree): -382.511299
Free energy at 298.15 K (Hartree): -382.55504
Heat capacity at 298.15 K (cal/mol K): 30.308
Atomization energy at 0 K (kcal/mol): -1449.3236518141
Atomization energy at 298.15 K (kcal/mol): -1456.2256233051
Atomization enthalpy at 298.15 K (kcal/mol): -1463.930178807
Atomization free energy at 298.15 K (kcal/mol): -1356.9957426081