Molecule SMILES: N=CN1CCC(=O)C1=O
Rotational constants A, B, C (GHz): 3.11959, 1.3862, 0.9733
Dipole moment mu (Debye): 6.8795
Isotropic polarizability alpha (Bohr^3): 70.7
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0792
HOMO-LUMO gap (Hartree): 0.1587
Electronic spatial extent r2 (Bohr^2): 1138.5295
Zero-point vibrational energy (Hartree): 0.112885
Internal energy at 0 K (Hartree): -453.988741
Internal energy at 298.15 K (Hartree): -453.980471
Enthalpy at 298.15 K (Hartree): -453.979527
Free energy at 298.15 K (Hartree): -454.022688
Heat capacity at 298.15 K (cal/mol K): 28.948
Atomization energy at 0 K (kcal/mol): -1541.389889767
Atomization energy at 298.15 K (kcal/mol): -1549.5318190421
Atomization enthalpy at 298.15 K (kcal/mol): -1557.82874304
Atomization free energy at 298.15 K (kcal/mol): -1439.306725647