Molecule SMILES: CC1(O)CCOC1(C)C
Rotational constants A, B, C (GHz): 1.86531, 1.76985, 1.47201
Dipole moment mu (Debye): 1.9805
Isotropic polarizability alpha (Bohr^3): 80.38
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0661
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 1098.176
Zero-point vibrational energy (Hartree): 0.203962
Internal energy at 0 K (Hartree): -425.443336
Internal energy at 298.15 K (Hartree): -425.433357
Enthalpy at 298.15 K (Hartree): -425.432413
Free energy at 298.15 K (Hartree): -425.477074
Heat capacity at 298.15 K (cal/mol K): 39.074
Atomization energy at 0 K (kcal/mol): -2122.832826568
Atomization energy at 298.15 K (kcal/mol): -2137.012019932
Atomization enthalpy at 298.15 K (kcal/mol): -2150.05291197
Atomization free energy at 298.15 K (kcal/mol): -1967.7508798171