Molecule SMILES: OCC12CCC1N=CO2
Rotational constants A, B, C (GHz): 2.74175, 1.57073, 1.23125
Dipole moment mu (Debye): 0.301
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1043.9258
Zero-point vibrational energy (Hartree): 0.148938
Internal energy at 0 K (Hartree): -439.085856
Internal energy at 298.15 K (Hartree): -439.077962
Enthalpy at 298.15 K (Hartree): -439.077018
Free energy at 298.15 K (Hartree): -439.118593
Heat capacity at 298.15 K (cal/mol K): 30.09
Atomization energy at 0 K (kcal/mol): -1750.5919777321
Atomization energy at 298.15 K (kcal/mol): -1761.6361361321
Atomization enthalpy at 298.15 K (kcal/mol): -1771.712048145
Atomization free energy at 298.15 K (kcal/mol): -1628.001191983