Molecule SMILES: CC12CC(CO)C1O2
Rotational constants A, B, C (GHz): 5.34211, 1.25864, 1.14896
Dipole moment mu (Debye): 0.7399
Isotropic polarizability alpha (Bohr^3): 68.21
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3237
Electronic spatial extent r2 (Bohr^2): 1075.7599
Zero-point vibrational energy (Hartree): 0.15231
Internal energy at 0 K (Hartree): -384.902023
Internal energy at 298.15 K (Hartree): -384.893709
Enthalpy at 298.15 K (Hartree): -384.892765
Free energy at 298.15 K (Hartree): -384.93468
Heat capacity at 298.15 K (cal/mol K): 30.764
Atomization energy at 0 K (kcal/mol): -1687.687338027
Atomization energy at 298.15 K (kcal/mol): -1698.4679426471
Atomization enthalpy at 298.15 K (kcal/mol): -1708.544482169
Atomization free energy at 298.15 K (kcal/mol): -1567.7960959961