Molecule SMILES: NC1=NC2COC1C2O
Rotational constants A, B, C (GHz): 2.23192, 1.94787, 1.4956
Dipole moment mu (Debye): 2.5428
Isotropic polarizability alpha (Bohr^3): 68.59
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 945.5461
Zero-point vibrational energy (Hartree): 0.138418
Internal energy at 0 K (Hartree): -455.139387
Internal energy at 298.15 K (Hartree): -455.131907
Enthalpy at 298.15 K (Hartree): -455.130963
Free energy at 298.15 K (Hartree): -455.170815
Heat capacity at 298.15 K (cal/mol K): 30.059
Atomization energy at 0 K (kcal/mol): -1635.578990667
Atomization energy at 298.15 K (kcal/mol): -1645.99375754
Atomization enthalpy at 298.15 K (kcal/mol): -1655.476673548
Atomization free energy at 298.15 K (kcal/mol): -1518.544169604