Molecule SMILES: CCCOCC(C)C=O
Rotational constants A, B, C (GHz): 4.09704, 0.58024, 0.52704
Dipole moment mu (Debye): 1.8754
Isotropic polarizability alpha (Bohr^3): 84.35
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 2145.4185
Zero-point vibrational energy (Hartree): 0.20202
Internal energy at 0 K (Hartree): -425.438222
Internal energy at 298.15 K (Hartree): -425.42676
Enthalpy at 298.15 K (Hartree): -425.425816
Free energy at 298.15 K (Hartree): -425.476411
Heat capacity at 298.15 K (cal/mol K): 39.192
Atomization energy at 0 K (kcal/mol): -2119.6237455421
Atomization energy at 298.15 K (kcal/mol): -2132.872343059
Atomization enthalpy at 298.15 K (kcal/mol): -2145.913235097
Atomization free energy at 298.15 K (kcal/mol): -1967.33484135