Molecule SMILES: OC(C=O)C(=O)C1CN1
Rotational constants A, B, C (GHz): 2.99473, 1.0921, 0.90401
Dipole moment mu (Debye): 2.8368
Isotropic polarizability alpha (Bohr^3): 68.28
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): -0.0639
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 1267.8903
Zero-point vibrational energy (Hartree): 0.122022
Internal energy at 0 K (Hartree): -475.007389
Internal energy at 298.15 K (Hartree): -474.998368
Enthalpy at 298.15 K (Hartree): -474.997424
Free energy at 298.15 K (Hartree): -475.04222
Heat capacity at 298.15 K (cal/mol K): 31.629
Atomization energy at 0 K (kcal/mol): -1565.0199961801
Atomization energy at 298.15 K (kcal/mol): -1573.57921894
Atomization enthalpy at 298.15 K (kcal/mol): -1582.469138943
Atomization free energy at 298.15 K (kcal/mol): -1456.858152377