Molecule SMILES: C1C(N=CO1)(C=O)C=O
Rotational constants A, B, C (GHz): 2.02118, 1.74607, 1.28206
Dipole moment mu (Debye): 1.6012
Isotropic polarizability alpha (Bohr^3): 63.27
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.0715
HOMO-LUMO gap (Hartree): 0.1853
Electronic spatial extent r2 (Bohr^2): 1002.4676
Zero-point vibrational energy (Hartree): 0.099589
Internal energy at 0 K (Hartree): -473.842087
Internal energy at 298.15 K (Hartree): -473.833991
Enthalpy at 298.15 K (Hartree): -473.833047
Free energy at 298.15 K (Hartree): -473.875882
Heat capacity at 298.15 K (cal/mol K): 27.993
Atomization energy at 0 K (kcal/mol): -1461.6341233761
Atomization energy at 298.15 K (kcal/mol): -1468.9966864731
Atomization enthalpy at 298.15 K (kcal/mol): -1476.7006144661
Atomization free energy at 298.15 K (kcal/mol): -1366.193142021