Molecule SMILES: Cc1nc2c(o1)cno2
Rotational constants A, B, C (GHz): 5.50312, 1.3208, 1.07226
Dipole moment mu (Debye): 4.0832
Isotropic polarizability alpha (Bohr^3): 67.25
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0408
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1039.6634
Zero-point vibrational energy (Hartree): 0.090753
Internal energy at 0 K (Hartree): -452.741657
Internal energy at 298.15 K (Hartree): -452.73494
Enthalpy at 298.15 K (Hartree): -452.733996
Free energy at 298.15 K (Hartree): -452.773139
Heat capacity at 298.15 K (cal/mol K): 24.783
Atomization energy at 0 K (kcal/mol): -1386.685075925
Atomization energy at 298.15 K (kcal/mol): -1394.024421189
Atomization enthalpy at 298.15 K (kcal/mol): -1401.135353177
Atomization free energy at 298.15 K (kcal/mol): -1296.426063892