Molecule SMILES: Cn1c(coc1=O)N
Rotational constants A, B, C (GHz): 3.44856, 2.18043, 1.35164
Dipole moment mu (Debye): 5.6733
Isotropic polarizability alpha (Bohr^3): 59.58
HOMO energy (Hartree): -0.1964
LUMO energy (Hartree): 0.0429
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 852.6429
Zero-point vibrational energy (Hartree): 0.107918
Internal energy at 0 K (Hartree): -415.905685
Internal energy at 298.15 K (Hartree): -415.89803
Enthalpy at 298.15 K (Hartree): -415.897086
Free energy at 298.15 K (Hartree): -415.937585
Heat capacity at 298.15 K (cal/mol K): 27.558
Atomization energy at 0 K (kcal/mol): -1393.119553211
Atomization energy at 298.15 K (kcal/mol): -1400.758220268
Atomization enthalpy at 298.15 K (kcal/mol): -1408.46277577
Atomization free energy at 298.15 K (kcal/mol): -1298.878996573