Molecule SMILES: CN1CCC11CNC1=O
Rotational constants A, B, C (GHz): 2.3882, 1.4954, 1.40253
Dipole moment mu (Debye): 2.7194
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.2069
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 1060.3781
Zero-point vibrational energy (Hartree): 0.159463
Internal energy at 0 K (Hartree): -419.202605
Internal energy at 298.15 K (Hartree): -419.193771
Enthalpy at 298.15 K (Hartree): -419.192826
Free energy at 298.15 K (Hartree): -419.236185
Heat capacity at 298.15 K (cal/mol K): 32.509
Atomization energy at 0 K (kcal/mol): -1811.582087478
Atomization energy at 298.15 K (kcal/mol): -1822.9249401621
Atomization enthalpy at 298.15 K (kcal/mol): -1833.593220671
Atomization free energy at 298.15 K (kcal/mol): -1682.782727683