Molecule SMILES: c1nc2c(o1)N=COC2
Rotational constants A, B, C (GHz): 3.8983, 1.69089, 1.18812
Dipole moment mu (Debye): 1.0718
Isotropic polarizability alpha (Bohr^3): 65.73
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.1827
Electronic spatial extent r2 (Bohr^2): 932.1521
Zero-point vibrational energy (Hartree): 0.092842
Internal energy at 0 K (Hartree): -452.779887
Internal energy at 298.15 K (Hartree): -452.773659
Enthalpy at 298.15 K (Hartree): -452.772715
Free energy at 298.15 K (Hartree): -452.810986
Heat capacity at 298.15 K (cal/mol K): 23.268
Atomization energy at 0 K (kcal/mol): -1410.674744995
Atomization energy at 298.15 K (kcal/mol): -1418.32094216
Atomization enthalpy at 298.15 K (kcal/mol): -1425.431874148
Atomization free energy at 298.15 K (kcal/mol): -1320.175397015