Molecule SMILES: COC1=COC(=N)C=N1
Rotational constants A, B, C (GHz): 4.98866, 1.08378, 0.89537
Dipole moment mu (Debye): 2.0652
Isotropic polarizability alpha (Bohr^3): 76.37
HOMO energy (Hartree): -0.2073
LUMO energy (Hartree): -0.0727
HOMO-LUMO gap (Hartree): 0.1345
Electronic spatial extent r2 (Bohr^2): 1238.0251
Zero-point vibrational energy (Hartree): 0.112499
Internal energy at 0 K (Hartree): -453.949876
Internal energy at 298.15 K (Hartree): -453.941765
Enthalpy at 298.15 K (Hartree): -453.940821
Free energy at 298.15 K (Hartree): -453.98402
Heat capacity at 298.15 K (cal/mol K): 29.128
Atomization energy at 0 K (kcal/mol): -1517.0017524821
Atomization energy at 298.15 K (kcal/mol): -1525.243455688
Atomization enthalpy at 298.15 K (kcal/mol): -1533.5403796861
Atomization free energy at 298.15 K (kcal/mol): -1415.042207635