Molecule SMILES: N=CN1CCCCC1=O
Rotational constants A, B, C (GHz): 2.49593, 1.50267, 0.97574
Dipole moment mu (Debye): 2.388
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1202.4753
Zero-point vibrational energy (Hartree): 0.162323
Internal energy at 0 K (Hartree): -419.266557
Internal energy at 298.15 K (Hartree): -419.258358
Enthalpy at 298.15 K (Hartree): -419.257414
Free energy at 298.15 K (Hartree): -419.299614
Heat capacity at 298.15 K (cal/mol K): 31.047
Atomization energy at 0 K (kcal/mol): -1851.712543046
Atomization energy at 298.15 K (kcal/mol): -1863.453863945
Atomization enthalpy at 298.15 K (kcal/mol): -1874.122771963
Atomization free energy at 298.15 K (kcal/mol): -1722.584996044