Molecule SMILES: OC1CCC(=N)NC1=O
Rotational constants A, B, C (GHz): 2.9541, 1.37362, 0.9732
Dipole moment mu (Debye): 1.1756
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 1161.3756
Zero-point vibrational energy (Hartree): 0.138202
Internal energy at 0 K (Hartree): -455.205296
Internal energy at 298.15 K (Hartree): -455.197384
Enthalpy at 298.15 K (Hartree): -455.19644
Free energy at 298.15 K (Hartree): -455.237891
Heat capacity at 298.15 K (cal/mol K): 30.535
Atomization energy at 0 K (kcal/mol): -1676.937481348
Atomization energy at 298.15 K (kcal/mol): -1687.0811643331
Atomization enthalpy at 298.15 K (kcal/mol): -1696.564080341
Atomization free energy at 298.15 K (kcal/mol): -1560.6349632881