Molecule SMILES: CC12CC1C(CO)O2
Rotational constants A, B, C (GHz): 4.68318, 1.38576, 1.22794
Dipole moment mu (Debye): 2.6941
Isotropic polarizability alpha (Bohr^3): 68.04
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 1027.4952
Zero-point vibrational energy (Hartree): 0.153035
Internal energy at 0 K (Hartree): -384.898524
Internal energy at 298.15 K (Hartree): -384.890528
Enthalpy at 298.15 K (Hartree): -384.889583
Free energy at 298.15 K (Hartree): -384.930727
Heat capacity at 298.15 K (cal/mol K): 30.334
Atomization energy at 0 K (kcal/mol): -1685.4916840361
Atomization energy at 298.15 K (kcal/mol): -1696.4718365181
Atomization enthalpy at 298.15 K (kcal/mol): -1706.547748531
Atomization free energy at 298.15 K (kcal/mol): -1565.3155529191