Molecule SMILES: C1C=CN2C1=CCC2=O
Rotational constants A, B, C (GHz): 3.1637, 1.70594, 1.12363
Dipole moment mu (Debye): 3.5151
Isotropic polarizability alpha (Bohr^3): 79.15
HOMO energy (Hartree): -0.1974
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.1907
Electronic spatial extent r2 (Bohr^2): 1029.0614
Zero-point vibrational energy (Hartree): 0.126375
Internal energy at 0 K (Hartree): -400.806821
Internal energy at 298.15 K (Hartree): -400.799862
Enthalpy at 298.15 K (Hartree): -400.798918
Free energy at 298.15 K (Hartree): -400.838187
Heat capacity at 298.15 K (cal/mol K): 27.418
Atomization energy at 0 K (kcal/mol): -1712.5134765941
Atomization energy at 298.15 K (kcal/mol): -1722.3678779301
Atomization enthalpy at 298.15 K (kcal/mol): -1731.257797933
Atomization free energy at 298.15 K (kcal/mol): -1602.68936145