Molecule SMILES: COCC(OC)C1CC1
Rotational constants A, B, C (GHz): 1.9214, 1.17952, 0.81253
Dipole moment mu (Debye): 1.9142
Isotropic polarizability alpha (Bohr^3): 83.71
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 1521.8563
Zero-point vibrational energy (Hartree): 0.203123
Internal energy at 0 K (Hartree): -425.385593
Internal energy at 298.15 K (Hartree): -425.374738
Enthalpy at 298.15 K (Hartree): -425.373793
Free energy at 298.15 K (Hartree): -425.422982
Heat capacity at 298.15 K (cal/mol K): 37.996
Atomization energy at 0 K (kcal/mol): -2086.598574381
Atomization energy at 298.15 K (kcal/mol): -2100.228069861
Atomization enthalpy at 298.15 K (kcal/mol): -2113.26833439
Atomization free energy at 298.15 K (kcal/mol): -1933.807662989