Molecule SMILES: c1c(c(noc1=O)O)N
Rotational constants A, B, C (GHz): 3.21995, 1.43708, 0.99385
Dipole moment mu (Debye): 6.7966
Isotropic polarizability alpha (Bohr^3): 65.73
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0575
HOMO-LUMO gap (Hartree): 0.1801
Electronic spatial extent r2 (Bohr^2): 1077.5133
Zero-point vibrational energy (Hartree): 0.089244
Internal energy at 0 K (Hartree): -489.900991
Internal energy at 298.15 K (Hartree): -489.89329
Enthalpy at 298.15 K (Hartree): -489.892345
Free energy at 298.15 K (Hartree): -489.933014
Heat capacity at 298.15 K (cal/mol K): 29.354
Atomization energy at 0 K (kcal/mol): -1349.992742168
Atomization energy at 298.15 K (kcal/mol): -1356.713991067
Atomization enthalpy at 298.15 K (kcal/mol): -1363.824295546
Atomization free energy at 298.15 K (kcal/mol): -1259.817188832