Molecule SMILES: CN1CCCC(=O)C1=N
Rotational constants A, B, C (GHz): 2.22546, 1.77082, 1.02618
Dipole moment mu (Debye): 4.4342
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): -0.0541
HOMO-LUMO gap (Hartree): 0.1673
Electronic spatial extent r2 (Bohr^2): 1158.2589
Zero-point vibrational energy (Hartree): 0.160888
Internal energy at 0 K (Hartree): -419.2445
Internal energy at 298.15 K (Hartree): -419.235789
Enthalpy at 298.15 K (Hartree): -419.234845
Free energy at 298.15 K (Hartree): -419.278302
Heat capacity at 298.15 K (cal/mol K): 32.122
Atomization energy at 0 K (kcal/mol): -1837.8715770331
Atomization energy at 298.15 K (kcal/mol): -1849.2916133241
Atomization enthalpy at 298.15 K (kcal/mol): -1859.960521342
Atomization free energy at 298.15 K (kcal/mol): -1709.211524236