Molecule SMILES: CCCC(O)C=O
Rotational constants A, B, C (GHz): 6.76923, 1.20655, 1.09797
Dipole moment mu (Debye): 2.2077
Isotropic polarizability alpha (Bohr^3): 62.06
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 1079.2887
Zero-point vibrational energy (Hartree): 0.146116
Internal energy at 0 K (Hartree): -346.870614
Internal energy at 298.15 K (Hartree): -346.862228
Enthalpy at 298.15 K (Hartree): -346.861283
Free energy at 298.15 K (Hartree): -346.903618
Heat capacity at 298.15 K (cal/mol K): 29.301
Atomization energy at 0 K (kcal/mol): -1571.825958794
Atomization energy at 298.15 K (kcal/mol): -1581.6722025131
Atomization enthalpy at 298.15 K (kcal/mol): -1591.15574603
Atomization free energy at 298.15 K (kcal/mol): -1461.279580791