Molecule SMILES: CC12C3OC1(C)CC23O
Rotational constants A, B, C (GHz): 2.49865, 1.60891, 1.37003
Dipole moment mu (Debye): 0.645
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 1044.9306
Zero-point vibrational energy (Hartree): 0.157016
Internal energy at 0 K (Hartree): -422.967698
Internal energy at 298.15 K (Hartree): -422.958912
Enthalpy at 298.15 K (Hartree): -422.957968
Free energy at 298.15 K (Hartree): -423.000393
Heat capacity at 298.15 K (cal/mol K): 34.085
Atomization energy at 0 K (kcal/mol): -1825.0509406541
Atomization energy at 298.15 K (kcal/mol): -1836.424541279
Atomization enthalpy at 298.15 K (kcal/mol): -1847.093449297
Atomization free energy at 298.15 K (kcal/mol): -1696.05642556