Molecule SMILES: O=CC12CC(CN1)C2=O
Rotational constants A, B, C (GHz): 2.61955, 1.58265, 1.30675
Dipole moment mu (Debye): 4.1982
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 1001.7498
Zero-point vibrational energy (Hartree): 0.124752
Internal energy at 0 K (Hartree): -437.872121
Internal energy at 298.15 K (Hartree): -437.864509
Enthalpy at 298.15 K (Hartree): -437.863565
Free energy at 298.15 K (Hartree): -437.90449
Heat capacity at 298.15 K (cal/mol K): 28.662
Atomization energy at 0 K (kcal/mol): -1616.8139615311
Atomization energy at 298.15 K (kcal/mol): -1626.257971981
Atomization enthalpy at 298.15 K (kcal/mol): -1635.147891984
Atomization free energy at 298.15 K (kcal/mol): -1507.3632142421