Molecule SMILES: CC1C2C3OC3C(=O)C12
Rotational constants A, B, C (GHz): 2.35918, 1.79581, 1.44898
Dipole moment mu (Debye): 3.1535
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 971.5728
Zero-point vibrational energy (Hartree): 0.136246
Internal energy at 0 K (Hartree): -421.808103
Internal energy at 298.15 K (Hartree): -421.800555
Enthalpy at 298.15 K (Hartree): -421.799611
Free energy at 298.15 K (Hartree): -421.840141
Heat capacity at 298.15 K (cal/mol K): 29.236
Atomization energy at 0 K (kcal/mol): -1725.2462617131
Atomization energy at 298.15 K (kcal/mol): -1735.619612992
Atomization enthalpy at 298.15 K (kcal/mol): -1745.1025290001
Atomization free energy at 298.15 K (kcal/mol): -1609.210434978