Molecule SMILES: CN1CC1CCC(C)=O
Rotational constants A, B, C (GHz): 3.62644, 0.71155, 0.67463
Dipole moment mu (Debye): 1.587
Isotropic polarizability alpha (Bohr^3): 83.64
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1764.3756
Zero-point vibrational energy (Hartree): 0.191116
Internal energy at 0 K (Hartree): -404.339917
Internal energy at 298.15 K (Hartree): -404.329237
Enthalpy at 298.15 K (Hartree): -404.328293
Free energy at 298.15 K (Hartree): -404.377761
Heat capacity at 298.15 K (cal/mol K): 37.598
Atomization energy at 0 K (kcal/mol): -2046.0081547161
Atomization energy at 298.15 K (kcal/mol): -2058.858911527
Atomization enthalpy at 298.15 K (kcal/mol): -2071.30680756
Atomization free energy at 298.15 K (kcal/mol): -1900.1361575581