Molecule SMILES: OCC12CC1CN=CO2
Rotational constants A, B, C (GHz): 3.29384, 1.34011, 1.10019
Dipole moment mu (Debye): 0.9359
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1115.6075
Zero-point vibrational energy (Hartree): 0.148778
Internal energy at 0 K (Hartree): -439.076111
Internal energy at 298.15 K (Hartree): -439.068019
Enthalpy at 298.15 K (Hartree): -439.067075
Free energy at 298.15 K (Hartree): -439.108971
Heat capacity at 298.15 K (cal/mol K): 30.763
Atomization energy at 0 K (kcal/mol): -1744.4769025271
Atomization energy at 298.15 K (kcal/mol): -1755.3968141451
Atomization enthalpy at 298.15 K (kcal/mol): -1765.472726158
Atomization free energy at 298.15 K (kcal/mol): -1621.9633003851