Molecule SMILES: OC1CNC1(C=O)C=O
Rotational constants A, B, C (GHz): 1.91551, 1.77203, 1.16965
Dipole moment mu (Debye): 2.3873
Isotropic polarizability alpha (Bohr^3): 66.93
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0568
HOMO-LUMO gap (Hartree): 0.188
Electronic spatial extent r2 (Bohr^2): 1069.1849
Zero-point vibrational energy (Hartree): 0.12179
Internal energy at 0 K (Hartree): -475.00259
Internal energy at 298.15 K (Hartree): -474.993492
Enthalpy at 298.15 K (Hartree): -474.992548
Free energy at 298.15 K (Hartree): -475.037445
Heat capacity at 298.15 K (cal/mol K): 31.887
Atomization energy at 0 K (kcal/mol): -1562.008580489
Atomization energy at 298.15 K (kcal/mol): -1570.5194850561
Atomization enthalpy at 298.15 K (kcal/mol): -1579.409405059
Atomization free energy at 298.15 K (kcal/mol): -1453.861796902