Molecule SMILES: OC12CC1N=COC2=O
Rotational constants A, B, C (GHz): 2.50717, 2.0782, 1.30407
Dipole moment mu (Debye): 1.6698
Isotropic polarizability alpha (Bohr^3): 63.0
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 916.1009
Zero-point vibrational energy (Hartree): 0.101004
Internal energy at 0 K (Hartree): -473.847125
Internal energy at 298.15 K (Hartree): -473.839868
Enthalpy at 298.15 K (Hartree): -473.838924
Free energy at 298.15 K (Hartree): -473.878834
Heat capacity at 298.15 K (cal/mol K): 27.768
Atomization energy at 0 K (kcal/mol): -1464.7955137181
Atomization energy at 298.15 K (kcal/mol): -1472.684556866
Atomization enthalpy at 298.15 K (kcal/mol): -1480.388484859
Atomization free energy at 298.15 K (kcal/mol): -1368.045548589