Molecule SMILES: CC(O)CC(C)C(C)=O
Rotational constants A, B, C (GHz): 2.28044, 0.95783, 0.89933
Dipole moment mu (Debye): 2.5295
Isotropic polarizability alpha (Bohr^3): 82.24
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1509.9506
Zero-point vibrational energy (Hartree): 0.201756
Internal energy at 0 K (Hartree): -425.45837
Internal energy at 298.15 K (Hartree): -425.446833
Enthalpy at 298.15 K (Hartree): -425.445889
Free energy at 298.15 K (Hartree): -425.495879
Heat capacity at 298.15 K (cal/mol K): 41.085
Atomization energy at 0 K (kcal/mol): -2132.2667968741
Atomization energy at 298.15 K (kcal/mol): -2145.4683312161
Atomization enthalpy at 298.15 K (kcal/mol): -2158.509223254
Atomization free energy at 298.15 K (kcal/mol): -1979.551186562