Molecule SMILES: CC12CC(=O)C1O2
Rotational constants A, B, C (GHz): 6.26209, 2.14472, 1.89435
Dipole moment mu (Debye): 3.2317
Isotropic polarizability alpha (Bohr^3): 54.64
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 680.5569
Zero-point vibrational energy (Hartree): 0.100141
Internal energy at 0 K (Hartree): -344.433943
Internal energy at 298.15 K (Hartree): -344.427581
Enthalpy at 298.15 K (Hartree): -344.426636
Free energy at 298.15 K (Hartree): -344.464028
Heat capacity at 298.15 K (cal/mol K): 23.552
Atomization energy at 0 K (kcal/mol): -1298.496216083
Atomization energy at 298.15 K (kcal/mol): -1306.058327042
Atomization enthalpy at 298.15 K (kcal/mol): -1313.169886539
Atomization free energy at 298.15 K (kcal/mol): -1212.860062853