Molecule SMILES: COC(=O)C12CC1CN2
Rotational constants A, B, C (GHz): 3.59188, 1.1745, 0.98
Dipole moment mu (Debye): 1.535
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1235.5768
Zero-point vibrational energy (Hartree): 0.147569
Internal energy at 0 K (Hartree): -439.070409
Internal energy at 298.15 K (Hartree): -439.061724
Enthalpy at 298.15 K (Hartree): -439.06078
Free energy at 298.15 K (Hartree): -439.104424
Heat capacity at 298.15 K (cal/mol K): 31.541
Atomization energy at 0 K (kcal/mol): -1740.8988462091
Atomization energy at 298.15 K (kcal/mol): -1751.4466449901
Atomization enthalpy at 298.15 K (kcal/mol): -1761.522557003
Atomization free energy at 298.15 K (kcal/mol): -1619.110016962