Molecule SMILES: CCOC1CC1O
Rotational constants A, B, C (GHz): 5.26614, 1.62664, 1.40844
Dipole moment mu (Debye): 1.7566
Isotropic polarizability alpha (Bohr^3): 61.15
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 906.1539
Zero-point vibrational energy (Hartree): 0.146713
Internal energy at 0 K (Hartree): -346.823312
Internal energy at 298.15 K (Hartree): -346.815373
Enthalpy at 298.15 K (Hartree): -346.814428
Free energy at 298.15 K (Hartree): -346.855689
Heat capacity at 298.15 K (cal/mol K): 28.659
Atomization energy at 0 K (kcal/mol): -1542.143528076
Atomization energy at 298.15 K (kcal/mol): -1552.270268318
Atomization enthalpy at 298.15 K (kcal/mol): -1561.753811835
Atomization free energy at 298.15 K (kcal/mol): -1431.20370193