Molecule SMILES: Cc1c(c(oc1N)O)C
Rotational constants A, B, C (GHz): 2.22245, 1.60568, 0.94788
Dipole moment mu (Debye): 1.6774
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.1817
LUMO energy (Hartree): 0.0437
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1224.1424
Zero-point vibrational energy (Hartree): 0.145837
Internal energy at 0 K (Hartree): -439.12354
Internal energy at 298.15 K (Hartree): -439.113537
Enthalpy at 298.15 K (Hartree): -439.112592
Free energy at 298.15 K (Hartree): -439.158079
Heat capacity at 298.15 K (cal/mol K): 35.914
Atomization energy at 0 K (kcal/mol): -1774.239026888
Atomization energy at 298.15 K (kcal/mol): -1783.959768807
Atomization enthalpy at 298.15 K (kcal/mol): -1794.035053311
Atomization free energy at 298.15 K (kcal/mol): -1652.779012357