Molecule SMILES: CCC1(CO)COC1C
Rotational constants A, B, C (GHz): 1.97943, 1.32996, 1.12872
Dipole moment mu (Debye): 2.5296
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.3058
Electronic spatial extent r2 (Bohr^2): 1270.4138
Zero-point vibrational energy (Hartree): 0.203909
Internal energy at 0 K (Hartree): -425.404871
Internal energy at 298.15 K (Hartree): -425.39432
Enthalpy at 298.15 K (Hartree): -425.393376
Free energy at 298.15 K (Hartree): -425.44037
Heat capacity at 298.15 K (cal/mol K): 38.62
Atomization energy at 0 K (kcal/mol): -2098.6956928831
Atomization energy at 298.15 K (kcal/mol): -2112.515951099
Atomization enthalpy at 298.15 K (kcal/mol): -2125.556843137
Atomization free energy at 298.15 K (kcal/mol): -1944.718789481