Molecule SMILES: CC1OC(=O)CC11CN1
Rotational constants A, B, C (GHz): 2.6217, 1.47315, 1.11393
Dipole moment mu (Debye): 4.8105
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1116.3951
Zero-point vibrational energy (Hartree): 0.148082
Internal energy at 0 K (Hartree): -439.109304
Internal energy at 298.15 K (Hartree): -439.101161
Enthalpy at 298.15 K (Hartree): -439.100217
Free energy at 298.15 K (Hartree): -439.142178
Heat capacity at 298.15 K (cal/mol K): 31.085
Atomization energy at 0 K (kcal/mol): -1765.3058087641
Atomization energy at 298.15 K (kcal/mol): -1776.193717423
Atomization enthalpy at 298.15 K (kcal/mol): -1786.269629436
Atomization free energy at 298.15 K (kcal/mol): -1642.800991748