Molecule SMILES: Cc1c([nH]c(n1)OC)O
Rotational constants A, B, C (GHz): 3.30365, 1.15351, 0.86623
Dipole moment mu (Debye): 1.9275
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.1866
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1309.5661
Zero-point vibrational energy (Hartree): 0.134698
Internal energy at 0 K (Hartree): -455.179205
Internal energy at 298.15 K (Hartree): -455.169395
Enthalpy at 298.15 K (Hartree): -455.168451
Free energy at 298.15 K (Hartree): -455.21465
Heat capacity at 298.15 K (cal/mol K): 33.883
Atomization energy at 0 K (kcal/mol): -1660.5651440291
Atomization energy at 298.15 K (kcal/mol): -1669.5178149321
Atomization enthalpy at 298.15 K (kcal/mol): -1679.00073094
Atomization free energy at 298.15 K (kcal/mol): -1546.0510266191