Molecule SMILES: OCC12CC1N=CO2
Rotational constants A, B, C (GHz): 4.57296, 1.70321, 1.45142
Dipole moment mu (Debye): 0.6246
Isotropic polarizability alpha (Bohr^3): 60.33
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 855.4633
Zero-point vibrational energy (Hartree): 0.119699
Internal energy at 0 K (Hartree): -399.786029
Internal energy at 298.15 K (Hartree): -399.779084
Enthalpy at 298.15 K (Hartree): -399.77814
Free energy at 298.15 K (Hartree): -399.817405
Heat capacity at 298.15 K (cal/mol K): 26.092
Atomization energy at 0 K (kcal/mol): -1466.638507651
Atomization energy at 298.15 K (kcal/mol): -1475.611886351
Atomization enthalpy at 298.15 K (kcal/mol): -1483.909437858
Atomization free energy at 298.15 K (kcal/mol): -1365.6917623301