Molecule SMILES: CCC1CN1CCC=O
Rotational constants A, B, C (GHz): 4.15017, 0.60716, 0.57112
Dipole moment mu (Debye): 2.8796
Isotropic polarizability alpha (Bohr^3): 85.11
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1987.5768
Zero-point vibrational energy (Hartree): 0.191642
Internal energy at 0 K (Hartree): -404.328468
Internal energy at 298.15 K (Hartree): -404.317951
Enthalpy at 298.15 K (Hartree): -404.317007
Free energy at 298.15 K (Hartree): -404.365726
Heat capacity at 298.15 K (cal/mol K): 36.785
Atomization energy at 0 K (kcal/mol): -2038.823804175
Atomization energy at 298.15 K (kcal/mol): -2051.7768449531
Atomization enthalpy at 298.15 K (kcal/mol): -2064.224740986
Atomization free energy at 298.15 K (kcal/mol): -1892.584086743