Molecule SMILES: CC12CC3COC1C23
Rotational constants A, B, C (GHz): 4.15636, 2.04311, 1.76688
Dipole moment mu (Debye): 1.5921
Isotropic polarizability alpha (Bohr^3): 70.78
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0988
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 813.4183
Zero-point vibrational energy (Hartree): 0.155483
Internal energy at 0 K (Hartree): -347.779219
Internal energy at 298.15 K (Hartree): -347.772602
Enthalpy at 298.15 K (Hartree): -347.771658
Free energy at 298.15 K (Hartree): -347.809531
Heat capacity at 298.15 K (cal/mol K): 26.777
Atomization energy at 0 K (kcal/mol): -1747.3025755541
Atomization energy at 298.15 K (kcal/mol): -1759.1486904561
Atomization enthalpy at 298.15 K (kcal/mol): -1769.225229978
Atomization free energy at 298.15 K (kcal/mol): -1626.1958485901