Molecule SMILES: ON=C1COCOC1=N
Rotational constants A, B, C (GHz): 2.72697, 1.50418, 1.08882
Dipole moment mu (Debye): 2.1054
Isotropic polarizability alpha (Bohr^3): 67.09
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0456
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1071.1745
Zero-point vibrational energy (Hartree): 0.11307
Internal energy at 0 K (Hartree): -491.03189
Internal energy at 298.15 K (Hartree): -491.023938
Enthalpy at 298.15 K (Hartree): -491.022994
Free energy at 298.15 K (Hartree): -491.065087
Heat capacity at 298.15 K (cal/mol K): 29.089
Atomization energy at 0 K (kcal/mol): -1431.790422845
Atomization energy at 298.15 K (kcal/mol): -1440.131272473
Atomization enthalpy at 298.15 K (kcal/mol): -1448.428196471
Atomization free energy at 298.15 K (kcal/mol): -1328.980603303