Molecule SMILES: OCC#CC(O)CC=O
Rotational constants A, B, C (GHz): 5.31037, 0.52962, 0.50401
Dipole moment mu (Debye): 1.9595
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 2091.7546
Zero-point vibrational energy (Hartree): 0.131875
Internal energy at 0 K (Hartree): -458.924239
Internal energy at 298.15 K (Hartree): -458.913547
Enthalpy at 298.15 K (Hartree): -458.912602
Free energy at 298.15 K (Hartree): -458.962369
Heat capacity at 298.15 K (cal/mol K): 35.718
Atomization energy at 0 K (kcal/mol): -1661.4467941741
Atomization energy at 298.15 K (kcal/mol): -1669.846629648
Atomization enthalpy at 298.15 K (kcal/mol): -1679.328918147
Atomization free energy at 298.15 K (kcal/mol): -1548.977728595