Molecule SMILES: CCOC1(C)CC1CO
Rotational constants A, B, C (GHz): 2.26103, 0.99772, 0.78882
Dipole moment mu (Debye): 1.0973
Isotropic polarizability alpha (Bohr^3): 83.51
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 1566.4093
Zero-point vibrational energy (Hartree): 0.202649
Internal energy at 0 K (Hartree): -425.404346
Internal energy at 298.15 K (Hartree): -425.3933
Enthalpy at 298.15 K (Hartree): -425.392356
Free energy at 298.15 K (Hartree): -425.441082
Heat capacity at 298.15 K (cal/mol K): 39.761
Atomization energy at 0 K (kcal/mol): -2098.366250658
Atomization energy at 298.15 K (kcal/mol): -2111.8758919191
Atomization enthalpy at 298.15 K (kcal/mol): -2124.916783957
Atomization free energy at 298.15 K (kcal/mol): -1945.165575889