Molecule SMILES: CCCOC(C)C
Rotational constants A, B, C (GHz): 6.28174, 1.09275, 0.98845
Dipole moment mu (Debye): 0.9066
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.088
HOMO-LUMO gap (Hartree): 0.3336
Electronic spatial extent r2 (Bohr^2): 1264.1147
Zero-point vibrational energy (Hartree): 0.192289
Internal energy at 0 K (Hartree): -312.128001
Internal energy at 298.15 K (Hartree): -312.118424
Enthalpy at 298.15 K (Hartree): -312.11748
Free energy at 298.15 K (Hartree): -312.162713
Heat capacity at 298.15 K (cal/mol K): 33.453
Atomization energy at 0 K (kcal/mol): -1869.329230712
Atomization energy at 298.15 K (kcal/mol): -1881.982949697
Atomization enthalpy at 298.15 K (kcal/mol): -1893.839104743
Atomization free energy at 298.15 K (kcal/mol): -1733.368738209