Molecule SMILES: O=CC1CN(C=O)C1=O
Rotational constants A, B, C (GHz): 3.28182, 1.10382, 0.94624
Dipole moment mu (Debye): 4.5696
Isotropic polarizability alpha (Bohr^3): 66.84
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): -0.0592
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1201.4
Zero-point vibrational energy (Hartree): 0.099284
Internal energy at 0 K (Hartree): -473.865407
Internal energy at 298.15 K (Hartree): -473.857015
Enthalpy at 298.15 K (Hartree): -473.856071
Free energy at 298.15 K (Hartree): -473.899517
Heat capacity at 298.15 K (cal/mol K): 28.512
Atomization energy at 0 K (kcal/mol): -1476.2676332561
Atomization energy at 298.15 K (kcal/mol): -1483.4444536891
Atomization enthalpy at 298.15 K (kcal/mol): -1491.148381682
Atomization free energy at 298.15 K (kcal/mol): -1381.024317236