Molecule SMILES: OC(C=O)C1NCC1=O
Rotational constants A, B, C (GHz): 3.30009, 1.11916, 1.00043
Dipole moment mu (Debye): 3.3862
Isotropic polarizability alpha (Bohr^3): 67.15
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1186.2307
Zero-point vibrational energy (Hartree): 0.12183
Internal energy at 0 K (Hartree): -475.012319
Internal energy at 298.15 K (Hartree): -475.003426
Enthalpy at 298.15 K (Hartree): -475.002481
Free energy at 298.15 K (Hartree): -475.046885
Heat capacity at 298.15 K (cal/mol K): 31.444
Atomization energy at 0 K (kcal/mol): -1568.11361555
Atomization energy at 298.15 K (kcal/mol): -1576.753159462
Atomization enthalpy at 298.15 K (kcal/mol): -1585.642451956
Atomization free energy at 298.15 K (kcal/mol): -1459.785481862