Molecule SMILES: CC(=O)C(=N)OC=O
Rotational constants A, B, C (GHz): 3.88551, 1.49266, 1.10744
Dipole moment mu (Debye): 3.4468
Isotropic polarizability alpha (Bohr^3): 58.56
HOMO energy (Hartree): -0.2832
LUMO energy (Hartree): -0.089
HOMO-LUMO gap (Hartree): 0.1943
Electronic spatial extent r2 (Bohr^2): 1003.5646
Zero-point vibrational energy (Hartree): 0.092518
Internal energy at 0 K (Hartree): -435.775202
Internal energy at 298.15 K (Hartree): -435.7669
Enthalpy at 298.15 K (Hartree): -435.765956
Free energy at 298.15 K (Hartree): -435.808867
Heat capacity at 298.15 K (cal/mol K): 27.956
Atomization energy at 0 K (kcal/mol): -1323.511234859
Atomization energy at 298.15 K (kcal/mol): -1329.8553508491
Atomization enthalpy at 298.15 K (kcal/mol): -1336.9669103461
Atomization free energy at 298.15 K (kcal/mol): -1237.115795739