Molecule SMILES: OC1CC11CC(=O)CN1
Rotational constants A, B, C (GHz): 3.42069, 1.13032, 0.97343
Dipole moment mu (Debye): 3.0625
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1219.8162
Zero-point vibrational energy (Hartree): 0.147335
Internal energy at 0 K (Hartree): -439.079879
Internal energy at 298.15 K (Hartree): -439.071481
Enthalpy at 298.15 K (Hartree): -439.070537
Free energy at 298.15 K (Hartree): -439.113142
Heat capacity at 298.15 K (cal/mol K): 32.165
Atomization energy at 0 K (kcal/mol): -1746.8413564391
Atomization energy at 298.15 K (kcal/mol): -1757.5692503031
Atomization enthalpy at 298.15 K (kcal/mol): -1767.645162316
Atomization free energy at 298.15 K (kcal/mol): -1624.580640424