Molecule SMILES: CN1CC2(C)OC(=O)C12
Rotational constants A, B, C (GHz): 2.1849, 1.73682, 1.13716
Dipole moment mu (Debye): 4.8135
Isotropic polarizability alpha (Bohr^3): 72.82
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1113.809
Zero-point vibrational energy (Hartree): 0.146367
Internal energy at 0 K (Hartree): -439.080611
Internal energy at 298.15 K (Hartree): -439.072092
Enthalpy at 298.15 K (Hartree): -439.071147
Free energy at 298.15 K (Hartree): -439.113627
Heat capacity at 298.15 K (cal/mol K): 31.853
Atomization energy at 0 K (kcal/mol): -1747.300693027
Atomization energy at 298.15 K (kcal/mol): -1757.952658302
Atomization enthalpy at 298.15 K (kcal/mol): -1768.027942806
Atomization free energy at 298.15 K (kcal/mol): -1624.884982289