Molecule SMILES: C1C(N1C=O)(C=O)C=O
Rotational constants A, B, C (GHz): 3.04512, 1.21711, 0.99337
Dipole moment mu (Debye): 2.4416
Isotropic polarizability alpha (Bohr^3): 65.84
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): -0.07
HOMO-LUMO gap (Hartree): 0.1943
Electronic spatial extent r2 (Bohr^2): 1144.9018
Zero-point vibrational energy (Hartree): 0.097399
Internal energy at 0 K (Hartree): -473.823059
Internal energy at 298.15 K (Hartree): -473.814287
Enthalpy at 298.15 K (Hartree): -473.813343
Free energy at 298.15 K (Hartree): -473.857131
Heat capacity at 298.15 K (cal/mol K): 29.96
Atomization energy at 0 K (kcal/mol): -1449.6938821241
Atomization energy at 298.15 K (kcal/mol): -1456.632249137
Atomization enthalpy at 298.15 K (kcal/mol): -1464.33617713
Atomization free energy at 298.15 K (kcal/mol): -1354.426720762