Molecule SMILES: N=CN1CCC1=O
Rotational constants A, B, C (GHz): 4.62071, 2.47341, 1.64474
Dipole moment mu (Debye): 5.1696
Isotropic polarizability alpha (Bohr^3): 58.79
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 720.2547
Zero-point vibrational energy (Hartree): 0.102495
Internal energy at 0 K (Hartree): -340.654517
Internal energy at 298.15 K (Hartree): -340.647928
Enthalpy at 298.15 K (Hartree): -340.646984
Free energy at 298.15 K (Hartree): -340.685339
Heat capacity at 298.15 K (cal/mol K): 22.936
Atomization energy at 0 K (kcal/mol): -1276.03327641
Atomization energy at 298.15 K (kcal/mol): -1283.452315317
Atomization enthalpy at 298.15 K (kcal/mol): -1290.564502323
Atomization free energy at 298.15 K (kcal/mol): -1190.499407147