Molecule SMILES: Cc1coc2n1ncn2
Rotational constants A, B, C (GHz): 3.34202, 1.82473, 1.18901
Dipole moment mu (Debye): 3.8443
Isotropic polarizability alpha (Bohr^3): 68.11
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 962.3866
Zero-point vibrational energy (Hartree): 0.103905
Internal energy at 0 K (Hartree): -432.894711
Internal energy at 298.15 K (Hartree): -432.888004
Enthalpy at 298.15 K (Hartree): -432.88706
Free energy at 298.15 K (Hartree): -432.925892
Heat capacity at 298.15 K (cal/mol K): 25.258
Atomization energy at 0 K (kcal/mol): -1470.456899916
Atomization energy at 298.15 K (kcal/mol): -1478.691073014
Atomization enthalpy at 298.15 K (kcal/mol): -1486.395001007
Atomization free energy at 298.15 K (kcal/mol): -1373.271443541