Molecule SMILES: CC1=COC(=N)C(=N)O1
Rotational constants A, B, C (GHz): 3.0542, 1.4893, 1.0074
Dipole moment mu (Debye): 4.702
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.1838
Electronic spatial extent r2 (Bohr^2): 1122.4646
Zero-point vibrational energy (Hartree): 0.112305
Internal energy at 0 K (Hartree): -453.959786
Internal energy at 298.15 K (Hartree): -453.95171
Enthalpy at 298.15 K (Hartree): -453.950766
Free energy at 298.15 K (Hartree): -453.993141
Heat capacity at 298.15 K (cal/mol K): 29.708
Atomization energy at 0 K (kcal/mol): -1523.2203666721
Atomization energy at 298.15 K (kcal/mol): -1531.484032693
Atomization enthalpy at 298.15 K (kcal/mol): -1539.780956691
Atomization free energy at 298.15 K (kcal/mol): -1420.765717224