Molecule SMILES: CN=C1OC(C)OC1=N
Rotational constants A, B, C (GHz): 2.37973, 1.48666, 0.9653
Dipole moment mu (Debye): 3.9949
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1222.1473
Zero-point vibrational energy (Hartree): 0.134914
Internal energy at 0 K (Hartree): -455.172133
Internal energy at 298.15 K (Hartree): -455.163131
Enthalpy at 298.15 K (Hartree): -455.162187
Free energy at 298.15 K (Hartree): -455.206782
Heat capacity at 298.15 K (cal/mol K): 31.787
Atomization energy at 0 K (kcal/mol): -1656.127400381
Atomization energy at 298.15 K (kcal/mol): -1665.587098556
Atomization enthalpy at 298.15 K (kcal/mol): -1675.070014564
Atomization free energy at 298.15 K (kcal/mol): -1541.113785807