Molecule SMILES: COc1c(nno1)O
Rotational constants A, B, C (GHz): 3.6663, 1.93697, 1.27768
Dipole moment mu (Debye): 2.6157
Isotropic polarizability alpha (Bohr^3): 54.84
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.1912
Electronic spatial extent r2 (Bohr^2): 873.9697
Zero-point vibrational energy (Hartree): 0.082132
Internal energy at 0 K (Hartree): -451.752171
Internal energy at 298.15 K (Hartree): -451.744667
Enthalpy at 298.15 K (Hartree): -451.743722
Free energy at 298.15 K (Hartree): -451.784379
Heat capacity at 298.15 K (cal/mol K): 25.894
Atomization energy at 0 K (kcal/mol): -1160.454903736
Atomization energy at 298.15 K (kcal/mol): -1166.410591655
Atomization enthalpy at 298.15 K (kcal/mol): -1172.928527638
Atomization free energy at 298.15 K (kcal/mol): -1079.52255797