Molecule SMILES: N=COCC=O
Rotational constants A, B, C (GHz): 15.05755, 1.57467, 1.51807
Dipole moment mu (Debye): 2.1434
Isotropic polarizability alpha (Bohr^3): 45.71
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 741.954
Zero-point vibrational energy (Hartree): 0.082446
Internal energy at 0 K (Hartree): -322.42132
Internal energy at 298.15 K (Hartree): -322.414586
Enthalpy at 298.15 K (Hartree): -322.413642
Free energy at 298.15 K (Hartree): -322.453432
Heat capacity at 298.15 K (cal/mol K): 21.086
Atomization energy at 0 K (kcal/mol): -1045.81904958
Atomization energy at 298.15 K (kcal/mol): -1051.369366685
Atomization enthalpy at 298.15 K (kcal/mol): -1057.29618919
Atomization free energy at 298.15 K (kcal/mol): -976.959349465