Molecule SMILES: CC1CCC(=O)CN1
Rotational constants A, B, C (GHz): 4.14351, 1.47911, 1.18836
Dipole moment mu (Debye): 2.6437
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.1965
Electronic spatial extent r2 (Bohr^2): 1036.5229
Zero-point vibrational energy (Hartree): 0.166873
Internal energy at 0 K (Hartree): -365.091446
Internal energy at 298.15 K (Hartree): -365.083563
Enthalpy at 298.15 K (Hartree): -365.082619
Free energy at 298.15 K (Hartree): -365.123626
Heat capacity at 298.15 K (cal/mol K): 30.117
Atomization energy at 0 K (kcal/mol): -1794.2810368391
Atomization energy at 298.15 K (kcal/mol): -1806.2206505821
Atomization enthalpy at 298.15 K (kcal/mol): -1816.890186109
Atomization free energy at 298.15 K (kcal/mol): -1667.3529088821