Molecule SMILES: Cc1cc(oc1N)OC
Rotational constants A, B, C (GHz): 3.32185, 1.15231, 0.86885
Dipole moment mu (Debye): 1.9695
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.183
LUMO energy (Hartree): 0.043
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1331.6318
Zero-point vibrational energy (Hartree): 0.146402
Internal energy at 0 K (Hartree): -439.106733
Internal energy at 298.15 K (Hartree): -439.097055
Enthalpy at 298.15 K (Hartree): -439.096111
Free energy at 298.15 K (Hartree): -439.143502
Heat capacity at 298.15 K (cal/mol K): 34.373
Atomization energy at 0 K (kcal/mol): -1763.6924831251
Atomization energy at 298.15 K (kcal/mol): -1773.6171654691
Atomization enthalpy at 298.15 K (kcal/mol): -1783.693077482
Atomization free energy at 298.15 K (kcal/mol): -1643.6318136641