Molecule SMILES: NC(=O)OC1CCC1=O
Rotational constants A, B, C (GHz): 3.38272, 0.97587, 0.88082
Dipole moment mu (Debye): 2.318
Isotropic polarizability alpha (Bohr^3): 67.36
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1331.8535
Zero-point vibrational energy (Hartree): 0.123096
Internal energy at 0 K (Hartree): -475.071018
Internal energy at 298.15 K (Hartree): -475.062187
Enthalpy at 298.15 K (Hartree): -475.061243
Free energy at 298.15 K (Hartree): -475.105938
Heat capacity at 298.15 K (cal/mol K): 31.635
Atomization energy at 0 K (kcal/mol): -1604.947766341
Atomization energy at 298.15 K (kcal/mol): -1613.626215811
Atomization enthalpy at 298.15 K (kcal/mol): -1622.516135814
Atomization free energy at 298.15 K (kcal/mol): -1496.841770839