Molecule SMILES: CNc1c(ocn1)OC
Rotational constants A, B, C (GHz): 2.56053, 1.36464, 0.93721
Dipole moment mu (Debye): 1.6641
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.186
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 1250.9478
Zero-point vibrational energy (Hartree): 0.135918
Internal energy at 0 K (Hartree): -455.150037
Internal energy at 298.15 K (Hartree): -455.140878
Enthalpy at 298.15 K (Hartree): -455.139933
Free energy at 298.15 K (Hartree): -455.184984
Heat capacity at 298.15 K (cal/mol K): 31.744
Atomization energy at 0 K (kcal/mol): -1642.261961517
Atomization energy at 298.15 K (kcal/mol): -1651.623140779
Atomization enthalpy at 298.15 K (kcal/mol): -1661.105429278
Atomization free energy at 298.15 K (kcal/mol): -1527.435344625