Molecule SMILES: OC12COC1=NCC2
Rotational constants A, B, C (GHz): 3.2182, 2.43001, 1.77241
Dipole moment mu (Debye): 2.5989
Isotropic polarizability alpha (Bohr^3): 61.16
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 761.861
Zero-point vibrational energy (Hartree): 0.119865
Internal energy at 0 K (Hartree): -399.763927
Internal energy at 298.15 K (Hartree): -399.757264
Enthalpy at 298.15 K (Hartree): -399.75632
Free energy at 298.15 K (Hartree): -399.794438
Heat capacity at 298.15 K (cal/mol K): 25.88
Atomization energy at 0 K (kcal/mol): -1452.7693037331
Atomization energy at 298.15 K (kcal/mol): -1461.919639971
Atomization enthalpy at 298.15 K (kcal/mol): -1470.217191478
Atomization free energy at 298.15 K (kcal/mol): -1351.279763127