Molecule SMILES: CC12C(C=O)N1CC2=O
Rotational constants A, B, C (GHz): 2.25273, 1.71796, 1.37759
Dipole moment mu (Debye): 3.445
Isotropic polarizability alpha (Bohr^3): 71.49
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0604
HOMO-LUMO gap (Hartree): 0.1884
Electronic spatial extent r2 (Bohr^2): 1000.3608
Zero-point vibrational energy (Hartree): 0.121869
Internal energy at 0 K (Hartree): -437.863952
Internal energy at 298.15 K (Hartree): -437.85543
Enthalpy at 298.15 K (Hartree): -437.854486
Free energy at 298.15 K (Hartree): -437.897187
Heat capacity at 298.15 K (cal/mol K): 30.839
Atomization energy at 0 K (kcal/mol): -1611.68784051
Atomization energy at 298.15 K (kcal/mol): -1620.5608177701
Atomization enthalpy at 298.15 K (kcal/mol): -1629.4507377731
Atomization free energy at 298.15 K (kcal/mol): -1502.780516015