Molecule SMILES: CN1CC2(CC2)NC1=O
Rotational constants A, B, C (GHz): 3.26562, 1.28732, 1.02062
Dipole moment mu (Debye): 3.7942
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.2872
Electronic spatial extent r2 (Bohr^2): 1199.6253
Zero-point vibrational energy (Hartree): 0.160436
Internal energy at 0 K (Hartree): -419.243196
Internal energy at 298.15 K (Hartree): -419.234638
Enthalpy at 298.15 K (Hartree): -419.233694
Free energy at 298.15 K (Hartree): -419.276327
Heat capacity at 298.15 K (cal/mol K): 32.399
Atomization energy at 0 K (kcal/mol): -1837.0533052971
Atomization energy at 298.15 K (kcal/mol): -1848.5693504651
Atomization enthalpy at 298.15 K (kcal/mol): -1859.238258483
Atomization free energy at 298.15 K (kcal/mol): -1707.972193961