Molecule SMILES: C1COc2c1[nH]c(n2)O
Rotational constants A, B, C (GHz): 4.82269, 1.26126, 1.01588
Dipole moment mu (Debye): 3.0501
Isotropic polarizability alpha (Bohr^3): 67.5
HOMO energy (Hartree): -0.1779
LUMO energy (Hartree): 0.0434
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1100.7187
Zero-point vibrational energy (Hartree): 0.115688
Internal energy at 0 K (Hartree): -453.971819
Internal energy at 298.15 K (Hartree): -453.964646
Enthalpy at 298.15 K (Hartree): -453.963702
Free energy at 298.15 K (Hartree): -454.00337
Heat capacity at 298.15 K (cal/mol K): 27.472
Atomization energy at 0 K (kcal/mol): -1530.771182469
Atomization energy at 298.15 K (kcal/mol): -1539.601489117
Atomization enthalpy at 298.15 K (kcal/mol): -1547.898413115
Atomization free energy at 298.15 K (kcal/mol): -1427.1845067851