Molecule SMILES: COC(=O)C12CN1CC2
Rotational constants A, B, C (GHz): 3.67822, 1.1759, 0.99149
Dipole moment mu (Debye): 1.4087
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 1227.1574
Zero-point vibrational energy (Hartree): 0.147403
Internal energy at 0 K (Hartree): -439.069661
Internal energy at 298.15 K (Hartree): -439.060988
Enthalpy at 298.15 K (Hartree): -439.060044
Free energy at 298.15 K (Hartree): -439.103592
Heat capacity at 298.15 K (cal/mol K): 31.374
Atomization energy at 0 K (kcal/mol): -1740.4294694771
Atomization energy at 298.15 K (kcal/mol): -1750.984798366
Atomization enthalpy at 298.15 K (kcal/mol): -1761.060710379
Atomization free energy at 298.15 K (kcal/mol): -1618.587929474