Molecule SMILES: CC12COCC1N=CO2
Rotational constants A, B, C (GHz): 2.29362, 2.02582, 1.51511
Dipole moment mu (Debye): 2.2611
Isotropic polarizability alpha (Bohr^3): 70.6
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 944.7107
Zero-point vibrational energy (Hartree): 0.149652
Internal energy at 0 K (Hartree): -439.112847
Internal energy at 298.15 K (Hartree): -439.105448
Enthalpy at 298.15 K (Hartree): -439.104504
Free energy at 298.15 K (Hartree): -439.144514
Heat capacity at 298.15 K (cal/mol K): 28.944
Atomization energy at 0 K (kcal/mol): -1767.5290731511
Atomization energy at 298.15 K (kcal/mol): -1778.8838485061
Atomization enthalpy at 298.15 K (kcal/mol): -1788.959760519
Atomization free energy at 298.15 K (kcal/mol): -1644.2668527721