Molecule SMILES: OC1CNC(=O)CC1=O
Rotational constants A, B, C (GHz): 3.08093, 1.31324, 0.97262
Dipole moment mu (Debye): 1.7928
Isotropic polarizability alpha (Bohr^3): 66.08
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1147.2555
Zero-point vibrational energy (Hartree): 0.12507
Internal energy at 0 K (Hartree): -475.083307
Internal energy at 298.15 K (Hartree): -475.075219
Enthalpy at 298.15 K (Hartree): -475.074275
Free energy at 298.15 K (Hartree): -475.116417
Heat capacity at 298.15 K (cal/mol K): 30.222
Atomization energy at 0 K (kcal/mol): -1612.659224442
Atomization energy at 298.15 K (kcal/mol): -1621.8039130991
Atomization enthalpy at 298.15 K (kcal/mol): -1630.693833102
Atomization free energy at 298.15 K (kcal/mol): -1503.41743765