Molecule SMILES: c1c(coc1N)O
Rotational constants A, B, C (GHz): 7.5174, 2.03418, 1.60388
Dipole moment mu (Debye): 2.7516
Isotropic polarizability alpha (Bohr^3): 52.68
HOMO energy (Hartree): -0.1779
LUMO energy (Hartree): 0.0453
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 710.6391
Zero-point vibrational energy (Hartree): 0.090519
Internal energy at 0 K (Hartree): -360.528914
Internal energy at 298.15 K (Hartree): -360.522283
Enthalpy at 298.15 K (Hartree): -360.521339
Free energy at 298.15 K (Hartree): -360.559077
Heat capacity at 298.15 K (cal/mol K): 24.468
Atomization energy at 0 K (kcal/mol): -1209.487201978
Atomization energy at 298.15 K (kcal/mol): -1215.991332763
Atomization enthalpy at 298.15 K (kcal/mol): -1222.510523764
Atomization free energy at 298.15 K (kcal/mol): -1130.277368417