Molecule SMILES: Cc1c(c([nH]n1)N)OC
Rotational constants A, B, C (GHz): 1.96777, 1.8272, 1.00284
Dipole moment mu (Debye): 2.3356
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.1975
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 1185.2138
Zero-point vibrational energy (Hartree): 0.147715
Internal energy at 0 K (Hartree): -435.272731
Internal energy at 298.15 K (Hartree): -435.263027
Enthalpy at 298.15 K (Hartree): -435.262082
Free energy at 298.15 K (Hartree): -435.307362
Heat capacity at 298.15 K (cal/mol K): 34.518
Atomization energy at 0 K (kcal/mol): -1706.982612268
Atomization energy at 298.15 K (kcal/mol): -1716.890351869
Atomization enthalpy at 298.15 K (kcal/mol): -1726.965636373
Atomization free energy at 298.15 K (kcal/mol): -1585.2201383991