Molecule SMILES: CC12CC3(COC3)C1O2
Rotational constants A, B, C (GHz): 4.2538, 1.11191, 1.04093
Dipole moment mu (Debye): 2.4984
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 1205.9758
Zero-point vibrational energy (Hartree): 0.158066
Internal energy at 0 K (Hartree): -422.96781
Internal energy at 298.15 K (Hartree): -422.959476
Enthalpy at 298.15 K (Hartree): -422.958532
Free energy at 298.15 K (Hartree): -423.001003
Heat capacity at 298.15 K (cal/mol K): 31.51
Atomization energy at 0 K (kcal/mol): -1825.1212216621
Atomization energy at 298.15 K (kcal/mol): -1836.7784563551
Atomization enthalpy at 298.15 K (kcal/mol): -1847.447364373
Atomization free energy at 298.15 K (kcal/mol): -1696.4392060501