Molecule SMILES: Cc1c(c(cn1C)O)O
Rotational constants A, B, C (GHz): 2.44419, 1.52043, 0.95152
Dipole moment mu (Debye): 2.6657
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.1798
LUMO energy (Hartree): 0.0456
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1213.2451
Zero-point vibrational energy (Hartree): 0.146089
Internal energy at 0 K (Hartree): -439.111299
Internal energy at 298.15 K (Hartree): -439.10142
Enthalpy at 298.15 K (Hartree): -439.100475
Free energy at 298.15 K (Hartree): -439.145809
Heat capacity at 298.15 K (cal/mol K): 35.597
Atomization energy at 0 K (kcal/mol): -1766.557689219
Atomization energy at 298.15 K (kcal/mol): -1776.356242254
Atomization enthalpy at 298.15 K (kcal/mol): -1786.4315267581
Atomization free energy at 298.15 K (kcal/mol): -1645.079476927