Molecule SMILES: OC1C(=N)OCOC1=N
Rotational constants A, B, C (GHz): 2.20673, 1.9685, 1.14989
Dipole moment mu (Debye): 4.3598
Isotropic polarizability alpha (Bohr^3): 64.17
HOMO energy (Hartree): -0.2764
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 1014.2174
Zero-point vibrational energy (Hartree): 0.11351
Internal energy at 0 K (Hartree): -491.091306
Internal energy at 298.15 K (Hartree): -491.083638
Enthalpy at 298.15 K (Hartree): -491.082694
Free energy at 298.15 K (Hartree): -491.123606
Heat capacity at 298.15 K (cal/mol K): 29.044
Atomization energy at 0 K (kcal/mol): -1469.074497589
Atomization energy at 298.15 K (kcal/mol): -1477.593559773
Atomization enthalpy at 298.15 K (kcal/mol): -1485.890483771
Atomization free energy at 298.15 K (kcal/mol): -1365.701802474