Molecule SMILES: CCOC(C)(C)C(C)O
Rotational constants A, B, C (GHz): 2.47646, 1.01164, 0.88254
Dipole moment mu (Debye): 1.5442
Isotropic polarizability alpha (Bohr^3): 85.55
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 1500.6563
Zero-point vibrational energy (Hartree): 0.224562
Internal energy at 0 K (Hartree): -426.630743
Internal energy at 298.15 K (Hartree): -426.618796
Enthalpy at 298.15 K (Hartree): -426.617852
Free energy at 298.15 K (Hartree): -426.667885
Heat capacity at 298.15 K (cal/mol K): 43.821
Atomization energy at 0 K (kcal/mol): -2240.0897858171
Atomization energy at 298.15 K (kcal/mol): -2254.811146957
Atomization enthalpy at 298.15 K (kcal/mol): -2269.038031005
Atomization free energy at 298.15 K (kcal/mol): -2073.77291793