Molecule SMILES: c1c2c([nH]c1O)nco2
Rotational constants A, B, C (GHz): 5.3915, 1.29669, 1.04529
Dipole moment mu (Debye): 2.4694
Isotropic polarizability alpha (Bohr^3): 66.71
HOMO energy (Hartree): -0.1837
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.1948
Electronic spatial extent r2 (Bohr^2): 1032.6152
Zero-point vibrational energy (Hartree): 0.091588
Internal energy at 0 K (Hartree): -452.776371
Internal energy at 298.15 K (Hartree): -452.769428
Enthalpy at 298.15 K (Hartree): -452.768484
Free energy at 298.15 K (Hartree): -452.807564
Heat capacity at 298.15 K (cal/mol K): 26.475
Atomization energy at 0 K (kcal/mol): -1408.468423351
Atomization energy at 298.15 K (kcal/mol): -1415.6659515811
Atomization enthalpy at 298.15 K (kcal/mol): -1422.7768835691
Atomization free energy at 298.15 K (kcal/mol): -1318.028061217