Molecule SMILES: OC1CN2C=C(O)C=C12
Rotational constants A, B, C (GHz): 4.74295, 1.07772, 0.91634
Dipole moment mu (Debye): 0.1848
Isotropic polarizability alpha (Bohr^3): 74.15
HOMO energy (Hartree): -0.1924
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1219.3159
Zero-point vibrational energy (Hartree): 0.125183
Internal energy at 0 K (Hartree): -437.872645
Internal energy at 298.15 K (Hartree): -437.864722
Enthalpy at 298.15 K (Hartree): -437.863777
Free energy at 298.15 K (Hartree): -437.905069
Heat capacity at 298.15 K (cal/mol K): 30.231
Atomization energy at 0 K (kcal/mol): -1617.142776247
Atomization energy at 298.15 K (kcal/mol): -1626.391631398
Atomization enthalpy at 298.15 K (kcal/mol): -1635.280923892
Atomization free energy at 298.15 K (kcal/mol): -1507.7265419531