Molecule SMILES: c1c(c2c([nH]1)COC2)O
Rotational constants A, B, C (GHz): 3.15585, 1.51137, 1.03523
Dipole moment mu (Debye): 1.4882
Isotropic polarizability alpha (Bohr^3): 71.73
HOMO energy (Hartree): -0.1894
LUMO energy (Hartree): 0.0436
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1086.5973
Zero-point vibrational energy (Hartree): 0.12601
Internal energy at 0 K (Hartree): -437.898462
Internal energy at 298.15 K (Hartree): -437.890446
Enthalpy at 298.15 K (Hartree): -437.889502
Free energy at 298.15 K (Hartree): -437.931325
Heat capacity at 298.15 K (cal/mol K): 29.456
Atomization energy at 0 K (kcal/mol): -1633.3431761
Atomization energy at 298.15 K (kcal/mol): -1642.533672914
Atomization enthalpy at 298.15 K (kcal/mol): -1651.423592917
Atomization free energy at 298.15 K (kcal/mol): -1524.2024182571