Molecule SMILES: C1OC2CCN=C2O1
Rotational constants A, B, C (GHz): 4.48752, 2.11465, 1.52978
Dipole moment mu (Debye): 2.4935
Isotropic polarizability alpha (Bohr^3): 61.37
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 798.1677
Zero-point vibrational energy (Hartree): 0.121916
Internal energy at 0 K (Hartree): -399.805616
Internal energy at 298.15 K (Hartree): -399.799561
Enthalpy at 298.15 K (Hartree): -399.798617
Free energy at 298.15 K (Hartree): -399.835787
Heat capacity at 298.15 K (cal/mol K): 23.31
Atomization energy at 0 K (kcal/mol): -1478.929526434
Atomization energy at 298.15 K (kcal/mol): -1488.461388144
Atomization enthalpy at 298.15 K (kcal/mol): -1496.758939651
Atomization free energy at 298.15 K (kcal/mol): -1377.2266327681