Molecule SMILES: O=CNC1C2OC1C2=O
Rotational constants A, B, C (GHz): 4.36902, 0.97872, 0.88054
Dipole moment mu (Debye): 2.8639
Isotropic polarizability alpha (Bohr^3): 65.08
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1249.5903
Zero-point vibrational energy (Hartree): 0.099889
Internal energy at 0 K (Hartree): -473.775401
Internal energy at 298.15 K (Hartree): -473.767718
Enthalpy at 298.15 K (Hartree): -473.766774
Free energy at 298.15 K (Hartree): -473.808598
Heat capacity at 298.15 K (cal/mol K): 27.83
Atomization energy at 0 K (kcal/mol): -1419.788058202
Atomization energy at 298.15 K (kcal/mol): -1427.4097825161
Atomization enthalpy at 298.15 K (kcal/mol): -1435.113710509
Atomization free energy at 298.15 K (kcal/mol): -1323.971826465