Molecule SMILES: CCOC1(C)CC(O)C1
Rotational constants A, B, C (GHz): 2.13027, 1.32151, 0.96873
Dipole moment mu (Debye): 2.5298
Isotropic polarizability alpha (Bohr^3): 82.52
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 1342.3558
Zero-point vibrational energy (Hartree): 0.203595
Internal energy at 0 K (Hartree): -425.414691
Internal energy at 298.15 K (Hartree): -425.404592
Enthalpy at 298.15 K (Hartree): -425.403648
Free energy at 298.15 K (Hartree): -425.449552
Heat capacity at 298.15 K (cal/mol K): 38.509
Atomization energy at 0 K (kcal/mol): -2104.8578312631
Atomization energy at 298.15 K (kcal/mol): -2118.961723547
Atomization enthalpy at 298.15 K (kcal/mol): -2132.002615585
Atomization free energy at 298.15 K (kcal/mol): -1950.480577119