Molecule SMILES: CC(=N)OC(=O)C(N)=O
Rotational constants A, B, C (GHz): 3.53567, 0.98716, 0.86803
Dipole moment mu (Debye): 2.2696
Isotropic polarizability alpha (Bohr^3): 64.49
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0514
HOMO-LUMO gap (Hartree): 0.2011
Electronic spatial extent r2 (Bohr^2): 1334.0826
Zero-point vibrational energy (Hartree): 0.110035
Internal energy at 0 K (Hartree): -491.145114
Internal energy at 298.15 K (Hartree): -491.135424
Enthalpy at 298.15 K (Hartree): -491.13448
Free energy at 298.15 K (Hartree): -491.181816
Heat capacity at 298.15 K (cal/mol K): 33.106
Atomization energy at 0 K (kcal/mol): -1502.839501861
Atomization energy at 298.15 K (kcal/mol): -1510.089740847
Atomization enthalpy at 298.15 K (kcal/mol): -1518.386664845
Atomization free energy at 298.15 K (kcal/mol): -1402.229101364