Molecule SMILES: Cc1c2c(n[nH]1)ocn2
Rotational constants A, B, C (GHz): 3.51516, 1.66187, 1.13641
Dipole moment mu (Debye): 2.4397
Isotropic polarizability alpha (Bohr^3): 69.8
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 996.6998
Zero-point vibrational energy (Hartree): 0.103984
Internal energy at 0 K (Hartree): -432.891127
Internal energy at 298.15 K (Hartree): -432.884096
Enthalpy at 298.15 K (Hartree): -432.883152
Free energy at 298.15 K (Hartree): -432.923553
Heat capacity at 298.15 K (cal/mol K): 25.916
Atomization energy at 0 K (kcal/mol): -1468.20790766
Atomization energy at 298.15 K (kcal/mol): -1476.238767842
Atomization enthalpy at 298.15 K (kcal/mol): -1483.942695835
Atomization free energy at 298.15 K (kcal/mol): -1371.80369999