Molecule SMILES: COC1=COC(=N)N=C1
Rotational constants A, B, C (GHz): 5.03357, 1.06812, 0.88613
Dipole moment mu (Debye): 4.9617
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): -0.0671
HOMO-LUMO gap (Hartree): 0.1505
Electronic spatial extent r2 (Bohr^2): 1248.2332
Zero-point vibrational energy (Hartree): 0.113115
Internal energy at 0 K (Hartree): -453.949955
Internal energy at 298.15 K (Hartree): -453.94208
Enthalpy at 298.15 K (Hartree): -453.941136
Free energy at 298.15 K (Hartree): -453.98302
Heat capacity at 298.15 K (cal/mol K): 28.791
Atomization energy at 0 K (kcal/mol): -1517.0513256931
Atomization energy at 298.15 K (kcal/mol): -1525.441121023
Atomization enthalpy at 298.15 K (kcal/mol): -1533.738045021
Atomization free energy at 298.15 K (kcal/mol): -1414.4146986351