Molecule SMILES: CC12CC(C1)(C=O)C2=O
Rotational constants A, B, C (GHz): 3.07149, 1.2561, 1.07493
Dipole moment mu (Debye): 3.7889
Isotropic polarizability alpha (Bohr^3): 75.96
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1156.1742
Zero-point vibrational energy (Hartree): 0.134029
Internal energy at 0 K (Hartree): -421.809385
Internal energy at 298.15 K (Hartree): -421.800769
Enthalpy at 298.15 K (Hartree): -421.799825
Free energy at 298.15 K (Hartree): -421.842891
Heat capacity at 298.15 K (cal/mol K): 31.428
Atomization energy at 0 K (kcal/mol): -1726.0507282511
Atomization energy at 298.15 K (kcal/mol): -1735.7538999181
Atomization enthalpy at 298.15 K (kcal/mol): -1745.236815926
Atomization free energy at 298.15 K (kcal/mol): -1610.9360847281