Molecule SMILES: OCC(O)CC#CC=O
Rotational constants A, B, C (GHz): 4.4224, 0.55961, 0.5166
Dipole moment mu (Debye): 4.2125
Isotropic polarizability alpha (Bohr^3): 77.31
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): -0.0572
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 2030.8135
Zero-point vibrational energy (Hartree): 0.132282
Internal energy at 0 K (Hartree): -458.927927
Internal energy at 298.15 K (Hartree): -458.917346
Enthalpy at 298.15 K (Hartree): -458.916402
Free energy at 298.15 K (Hartree): -458.965552
Heat capacity at 298.15 K (cal/mol K): 35.578
Atomization energy at 0 K (kcal/mol): -1663.7610473661
Atomization energy at 298.15 K (kcal/mol): -1672.2305363391
Atomization enthalpy at 298.15 K (kcal/mol): -1681.713452347
Atomization free energy at 298.15 K (kcal/mol): -1550.975089742