Molecule SMILES: CC12CN1C(=O)COC2
Rotational constants A, B, C (GHz): 2.62081, 1.64897, 1.22061
Dipole moment mu (Debye): 3.7783
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1051.2176
Zero-point vibrational energy (Hartree): 0.147978
Internal energy at 0 K (Hartree): -439.085498
Internal energy at 298.15 K (Hartree): -439.077441
Enthalpy at 298.15 K (Hartree): -439.076497
Free energy at 298.15 K (Hartree): -439.118054
Heat capacity at 298.15 K (cal/mol K): 30.821
Atomization energy at 0 K (kcal/mol): -1750.36732951
Atomization energy at 298.15 K (kcal/mol): -1761.3092039431
Atomization enthalpy at 298.15 K (kcal/mol): -1771.385115956
Atomization free energy at 298.15 K (kcal/mol): -1627.662964632