Molecule SMILES: CCCOCC=O
Rotational constants A, B, C (GHz): 16.49141, 0.8297, 0.80582
Dipole moment mu (Debye): 2.965
Isotropic polarizability alpha (Bohr^3): 62.45
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1386.6621
Zero-point vibrational energy (Hartree): 0.145075
Internal energy at 0 K (Hartree): -346.855643
Internal energy at 298.15 K (Hartree): -346.846741
Enthalpy at 298.15 K (Hartree): -346.845797
Free energy at 298.15 K (Hartree): -346.890211
Heat capacity at 298.15 K (cal/mol K): 29.062
Atomization energy at 0 K (kcal/mol): -1562.431521555
Atomization energy at 298.15 K (kcal/mol): -1571.95397063
Atomization enthalpy at 298.15 K (kcal/mol): -1581.438141656
Atomization free energy at 298.15 K (kcal/mol): -1452.8665676281