Molecule SMILES: N=COCC(C=O)C=O
Rotational constants A, B, C (GHz): 2.64242, 0.86487, 0.6693
Dipole moment mu (Debye): 2.4594
Isotropic polarizability alpha (Bohr^3): 69.55
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): -0.0586
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1582.1626
Zero-point vibrational energy (Hartree): 0.120204
Internal energy at 0 K (Hartree): -475.024889
Internal energy at 298.15 K (Hartree): -475.014886
Enthalpy at 298.15 K (Hartree): -475.013942
Free energy at 298.15 K (Hartree): -475.062076
Heat capacity at 298.15 K (cal/mol K): 32.49
Atomization energy at 0 K (kcal/mol): -1576.00140368
Atomization energy at 298.15 K (kcal/mol): -1583.944412602
Atomization enthalpy at 298.15 K (kcal/mol): -1592.834332605
Atomization free energy at 298.15 K (kcal/mol): -1469.317971081