Molecule SMILES: Cc1c(nn[nH]1)OC
Rotational constants A, B, C (GHz): 3.38801, 1.94133, 1.25357
Dipole moment mu (Debye): 3.2501
Isotropic polarizability alpha (Bohr^3): 64.62
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 938.9944
Zero-point vibrational energy (Hartree): 0.119369
Internal energy at 0 K (Hartree): -395.976527
Internal energy at 298.15 K (Hartree): -395.968597
Enthalpy at 298.15 K (Hartree): -395.967652
Free energy at 298.15 K (Hartree): -396.009367
Heat capacity at 298.15 K (cal/mol K): 27.467
Atomization energy at 0 K (kcal/mol): -1425.302607294
Atomization energy at 298.15 K (kcal/mol): -1433.65726212
Atomization enthalpy at 298.15 K (kcal/mol): -1441.954186118
Atomization free energy at 298.15 K (kcal/mol): -1324.9143449831