Molecule SMILES: Cc1c(nc([nH]1)OC)C
Rotational constants A, B, C (GHz): 3.22504, 1.14907, 0.86086
Dipole moment mu (Debye): 1.9956
Isotropic polarizability alpha (Bohr^3): 80.63
HOMO energy (Hartree): -0.1866
LUMO energy (Hartree): 0.0562
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 1366.1296
Zero-point vibrational energy (Hartree): 0.158697
Internal energy at 0 K (Hartree): -419.259256
Internal energy at 298.15 K (Hartree): -419.249414
Enthalpy at 298.15 K (Hartree): -419.24847
Free energy at 298.15 K (Hartree): -419.294059
Heat capacity at 298.15 K (cal/mol K): 34.837
Atomization energy at 0 K (kcal/mol): -1847.131099837
Atomization energy at 298.15 K (kcal/mol): -1857.8414234491
Atomization enthalpy at 298.15 K (kcal/mol): -1868.510331467
Atomization free energy at 298.15 K (kcal/mol): -1719.099183549