Molecule SMILES: C1CN1C(C=O)C=O
Rotational constants A, B, C (GHz): 2.80106, 1.78382, 1.15842
Dipole moment mu (Debye): 2.6323
Isotropic polarizability alpha (Bohr^3): 63.21
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.0533
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 990.1929
Zero-point vibrational energy (Hartree): 0.115832
Internal energy at 0 K (Hartree): -399.771225
Internal energy at 298.15 K (Hartree): -399.763082
Enthalpy at 298.15 K (Hartree): -399.762138
Free energy at 298.15 K (Hartree): -399.80448
Heat capacity at 298.15 K (cal/mol K): 28.102
Atomization energy at 0 K (kcal/mol): -1457.3488644151
Atomization energy at 298.15 K (kcal/mol): -1465.570487333
Atomization enthalpy at 298.15 K (kcal/mol): -1473.86803884
Atomization free energy at 298.15 K (kcal/mol): -1357.5812085051