Molecule SMILES: OC1C(=O)N2CC12C=O
Rotational constants A, B, C (GHz): 3.04296, 1.3178, 1.09205
Dipole moment mu (Debye): 2.9877
Isotropic polarizability alpha (Bohr^3): 63.62
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): -0.066
HOMO-LUMO gap (Hartree): 0.1923
Electronic spatial extent r2 (Bohr^2): 1073.9542
Zero-point vibrational energy (Hartree): 0.098558
Internal energy at 0 K (Hartree): -473.7942
Internal energy at 298.15 K (Hartree): -473.785868
Enthalpy at 298.15 K (Hartree): -473.784924
Free energy at 298.15 K (Hartree): -473.827533
Heat capacity at 298.15 K (cal/mol K): 29.495
Atomization energy at 0 K (kcal/mol): -1431.584599893
Atomization energy at 298.15 K (kcal/mol): -1438.799070866
Atomization enthalpy at 298.15 K (kcal/mol): -1446.502998859
Atomization free energy at 298.15 K (kcal/mol): -1335.8537093801