Molecule SMILES: Cc1cc(oc1NC)O
Rotational constants A, B, C (GHz): 2.32037, 1.38132, 0.913
Dipole moment mu (Debye): 1.6912
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.1878
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1283.8401
Zero-point vibrational energy (Hartree): 0.146473
Internal energy at 0 K (Hartree): -439.110735
Internal energy at 298.15 K (Hartree): -439.101234
Enthalpy at 298.15 K (Hartree): -439.10029
Free energy at 298.15 K (Hartree): -439.145111
Heat capacity at 298.15 K (cal/mol K): 34.487
Atomization energy at 0 K (kcal/mol): -1766.203774143
Atomization energy at 298.15 K (kcal/mol): -1776.23952558
Atomization enthalpy at 298.15 K (kcal/mol): -1786.315437593
Atomization free energy at 298.15 K (kcal/mol): -1644.641475645