Molecule SMILES: CC12CC(CO1)C2C=O
Rotational constants A, B, C (GHz): 2.44515, 1.49556, 1.25748
Dipole moment mu (Debye): 2.8584
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1085.673
Zero-point vibrational energy (Hartree): 0.159007
Internal energy at 0 K (Hartree): -423.018577
Internal energy at 298.15 K (Hartree): -423.010423
Enthalpy at 298.15 K (Hartree): -423.009478
Free energy at 298.15 K (Hartree): -423.051415
Heat capacity at 298.15 K (cal/mol K): 31.442
Atomization energy at 0 K (kcal/mol): -1856.9779710651
Atomization energy at 298.15 K (kcal/mol): -1868.7481573781
Atomization enthalpy at 298.15 K (kcal/mol): -1879.416437887
Atomization free energy at 298.15 K (kcal/mol): -1728.0731897581