Molecule SMILES: OC1CN(C=O)C(=O)C1
Rotational constants A, B, C (GHz): 2.88156, 1.32415, 1.04739
Dipole moment mu (Debye): 6.1805
Isotropic polarizability alpha (Bohr^3): 67.01
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1131.1974
Zero-point vibrational energy (Hartree): 0.124123
Internal energy at 0 K (Hartree): -475.079258
Internal energy at 298.15 K (Hartree): -475.070877
Enthalpy at 298.15 K (Hartree): -475.069932
Free energy at 298.15 K (Hartree): -475.112753
Heat capacity at 298.15 K (cal/mol K): 30.259
Atomization energy at 0 K (kcal/mol): -1610.118440501
Atomization energy at 298.15 K (kcal/mol): -1619.079269021
Atomization enthalpy at 298.15 K (kcal/mol): -1627.968561515
Atomization free energy at 298.15 K (kcal/mol): -1501.118244674