Molecule SMILES: c1c(c(no1)O)N
Rotational constants A, B, C (GHz): 3.95724, 3.38605, 1.82875
Dipole moment mu (Debye): 2.7985
Isotropic polarizability alpha (Bohr^3): 48.44
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 625.8878
Zero-point vibrational energy (Hartree): 0.079527
Internal energy at 0 K (Hartree): -376.556657
Internal energy at 298.15 K (Hartree): -376.550539
Enthalpy at 298.15 K (Hartree): -376.549595
Free energy at 298.15 K (Hartree): -376.586389
Heat capacity at 298.15 K (cal/mol K): 22.589
Atomization energy at 0 K (kcal/mol): -1078.292012821
Atomization energy at 298.15 K (kcal/mol): -1084.22887547
Atomization enthalpy at 298.15 K (kcal/mol): -1090.155070466
Atomization free energy at 298.15 K (kcal/mol): -1005.189096848