Molecule SMILES: COC1CN2CC(=O)C12
Rotational constants A, B, C (GHz): 2.66427, 1.4293, 1.09357
Dipole moment mu (Debye): 3.1352
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 1142.6822
Zero-point vibrational energy (Hartree): 0.146432
Internal energy at 0 K (Hartree): -439.036111
Internal energy at 298.15 K (Hartree): -439.027673
Enthalpy at 298.15 K (Hartree): -439.026729
Free energy at 298.15 K (Hartree): -439.070003
Heat capacity at 298.15 K (cal/mol K): 30.892
Atomization energy at 0 K (kcal/mol): -1719.3765425271
Atomization energy at 298.15 K (kcal/mol): -1730.079336031
Atomization enthalpy at 298.15 K (kcal/mol): -1740.155248044
Atomization free energy at 298.15 K (kcal/mol): -1597.510529673