Molecule SMILES: CC12CC(CO)CC1O2
Rotational constants A, B, C (GHz): 3.61006, 1.07782, 1.01161
Dipole moment mu (Debye): 1.0205
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.331
Electronic spatial extent r2 (Bohr^2): 1274.1192
Zero-point vibrational energy (Hartree): 0.18242
Internal energy at 0 K (Hartree): -424.227858
Internal energy at 298.15 K (Hartree): -424.218815
Enthalpy at 298.15 K (Hartree): -424.217871
Free energy at 298.15 K (Hartree): -424.261309
Heat capacity at 298.15 K (cal/mol K): 34.623
Atomization energy at 0 K (kcal/mol): -1987.9610621801
Atomization energy at 298.15 K (kcal/mol): -2000.9504984801
Atomization enthalpy at 298.15 K (kcal/mol): -2012.805398508
Atomization free energy at 298.15 K (kcal/mol): -1846.069982118