Molecule SMILES: Cc1c(nc(o1)C)OC
Rotational constants A, B, C (GHz): 2.29589, 1.46101, 0.90805
Dipole moment mu (Debye): 0.5158
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.1958
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1292.7211
Zero-point vibrational energy (Hartree): 0.14597
Internal energy at 0 K (Hartree): -439.128789
Internal energy at 298.15 K (Hartree): -439.119062
Enthalpy at 298.15 K (Hartree): -439.118118
Free energy at 298.15 K (Hartree): -439.16425
Heat capacity at 298.15 K (cal/mol K): 33.434
Atomization energy at 0 K (kcal/mol): -1777.5328216291
Atomization energy at 298.15 K (kcal/mol): -1787.4267560321
Atomization enthalpy at 298.15 K (kcal/mol): -1797.502668045
Atomization free energy at 298.15 K (kcal/mol): -1656.651370396