Molecule SMILES: Cc1cc([nH]c1NC)O
Rotational constants A, B, C (GHz): 2.56162, 1.24878, 0.89153
Dipole moment mu (Debye): 0.23
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.1685
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1323.6747
Zero-point vibrational energy (Hartree): 0.158728
Internal energy at 0 K (Hartree): -419.233652
Internal energy at 298.15 K (Hartree): -419.223676
Enthalpy at 298.15 K (Hartree): -419.222732
Free energy at 298.15 K (Hartree): -419.268752
Heat capacity at 298.15 K (cal/mol K): 36.144
Atomization energy at 0 K (kcal/mol): -1831.0643594011
Atomization energy at 298.15 K (kcal/mol): -1841.6905968071
Atomization enthalpy at 298.15 K (kcal/mol): -1852.359504825
Atomization free energy at 298.15 K (kcal/mol): -1703.2188132861