Molecule SMILES: O=COC1CCNC1=O
Rotational constants A, B, C (GHz): 3.49784, 1.12434, 0.88697
Dipole moment mu (Debye): 6.7826
Isotropic polarizability alpha (Bohr^3): 67.22
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1249.3895
Zero-point vibrational energy (Hartree): 0.125143
Internal energy at 0 K (Hartree): -475.086826
Internal energy at 298.15 K (Hartree): -475.078551
Enthalpy at 298.15 K (Hartree): -475.077607
Free energy at 298.15 K (Hartree): -475.12045
Heat capacity at 298.15 K (cal/mol K): 29.486
Atomization energy at 0 K (kcal/mol): -1614.8674286131
Atomization energy at 298.15 K (kcal/mol): -1623.8947730871
Atomization enthalpy at 298.15 K (kcal/mol): -1632.78469309
Atomization free energy at 298.15 K (kcal/mol): -1505.9481814471