Molecule SMILES: CCC(O)C1CCOC1
Rotational constants A, B, C (GHz): 3.381, 0.98664, 0.9702
Dipole moment mu (Debye): 2.2125
Isotropic polarizability alpha (Bohr^3): 81.17
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3267
Electronic spatial extent r2 (Bohr^2): 1382.9812
Zero-point vibrational energy (Hartree): 0.20671
Internal energy at 0 K (Hartree): -425.435737
Internal energy at 298.15 K (Hartree): -425.426145
Enthalpy at 298.15 K (Hartree): -425.425201
Free energy at 298.15 K (Hartree): -425.470553
Heat capacity at 298.15 K (cal/mol K): 35.916
Atomization energy at 0 K (kcal/mol): -2118.0643856771
Atomization energy at 298.15 K (kcal/mol): -2132.4864250241
Atomization enthalpy at 298.15 K (kcal/mol): -2145.527317062
Atomization free energy at 298.15 K (kcal/mol): -1963.658893628