Molecule SMILES: CCOC(C)CO
Rotational constants A, B, C (GHz): 4.23846, 1.5069, 1.273
Dipole moment mu (Debye): 2.262
Isotropic polarizability alpha (Bohr^3): 64.62
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.334
Electronic spatial extent r2 (Bohr^2): 1013.1638
Zero-point vibrational energy (Hartree): 0.169573
Internal energy at 0 K (Hartree): -348.051118
Internal energy at 298.15 K (Hartree): -348.04206
Enthalpy at 298.15 K (Hartree): -348.041116
Free energy at 298.15 K (Hartree): -348.08514
Heat capacity at 298.15 K (cal/mol K): 31.666
Atomization energy at 0 K (kcal/mol): -1684.751223416
Atomization energy at 298.15 K (kcal/mol): -1695.952886575
Atomization enthalpy at 298.15 K (kcal/mol): -1706.623049611
Atomization free energy at 298.15 K (kcal/mol): -1561.472687803