Molecule SMILES: CC1CN(C=O)C(=O)C1
Rotational constants A, B, C (GHz): 3.35962, 1.15532, 0.88692
Dipole moment mu (Debye): 6.1882
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1289.5816
Zero-point vibrational energy (Hartree): 0.147699
Internal energy at 0 K (Hartree): -439.156789
Internal energy at 298.15 K (Hartree): -439.148081
Enthalpy at 298.15 K (Hartree): -439.147136
Free energy at 298.15 K (Hartree): -439.190492
Heat capacity at 298.15 K (cal/mol K): 31.637
Atomization energy at 0 K (kcal/mol): -1795.103073629
Atomization energy at 298.15 K (kcal/mol): -1805.636439703
Atomization enthalpy at 298.15 K (kcal/mol): -1815.711724207
Atomization free energy at 298.15 K (kcal/mol): -1673.118461574