Molecule SMILES: O=CNC1COC1=O
Rotational constants A, B, C (GHz): 4.38663, 1.30255, 1.11739
Dipole moment mu (Debye): 3.321
Isotropic polarizability alpha (Bohr^3): 56.33
HOMO energy (Hartree): -0.2738
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1009.0202
Zero-point vibrational energy (Hartree): 0.095756
Internal energy at 0 K (Hartree): -435.777782
Internal energy at 298.15 K (Hartree): -435.770439
Enthalpy at 298.15 K (Hartree): -435.769495
Free energy at 298.15 K (Hartree): -435.810577
Heat capacity at 298.15 K (cal/mol K): 25.208
Atomization energy at 0 K (kcal/mol): -1325.130208079
Atomization energy at 298.15 K (kcal/mol): -1332.0761052
Atomization enthalpy at 298.15 K (kcal/mol): -1339.187664697
Atomization free energy at 298.15 K (kcal/mol): -1238.188836129