Molecule SMILES: C1CN=COC(=O)N1
Rotational constants A, B, C (GHz): 3.75477, 2.02535, 1.4045
Dipole moment mu (Debye): 3.8218
Isotropic polarizability alpha (Bohr^3): 59.74
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 836.7466
Zero-point vibrational energy (Hartree): 0.10938
Internal energy at 0 K (Hartree): -415.898909
Internal energy at 298.15 K (Hartree): -415.892026
Enthalpy at 298.15 K (Hartree): -415.891082
Free energy at 298.15 K (Hartree): -415.930509
Heat capacity at 298.15 K (cal/mol K): 25.019
Atomization energy at 0 K (kcal/mol): -1388.867552227
Atomization energy at 298.15 K (kcal/mol): -1396.990656232
Atomization enthalpy at 298.15 K (kcal/mol): -1404.695211734
Atomization free energy at 298.15 K (kcal/mol): -1294.438742889