Molecule SMILES: CCN1CC1CCC=O
Rotational constants A, B, C (GHz): 2.93582, 0.73483, 0.62552
Dipole moment mu (Debye): 2.2868
Isotropic polarizability alpha (Bohr^3): 84.85
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1813.5322
Zero-point vibrational energy (Hartree): 0.191753
Internal energy at 0 K (Hartree): -404.328423
Internal energy at 298.15 K (Hartree): -404.318033
Enthalpy at 298.15 K (Hartree): -404.317089
Free energy at 298.15 K (Hartree): -404.365269
Heat capacity at 298.15 K (cal/mol K): 36.726
Atomization energy at 0 K (kcal/mol): -2038.79556627
Atomization energy at 298.15 K (kcal/mol): -2051.8283006911
Atomization enthalpy at 298.15 K (kcal/mol): -2064.276196724
Atomization free energy at 298.15 K (kcal/mol): -1892.29731513