Molecule SMILES: CC12COC(C)(C)C1O2
Rotational constants A, B, C (GHz): 2.90779, 1.34931, 1.2759
Dipole moment mu (Debye): 2.2804
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0864
HOMO-LUMO gap (Hartree): 0.3345
Electronic spatial extent r2 (Bohr^2): 1137.2972
Zero-point vibrational energy (Hartree): 0.180261
Internal energy at 0 K (Hartree): -424.231234
Internal energy at 298.15 K (Hartree): -424.221923
Enthalpy at 298.15 K (Hartree): -424.220979
Free energy at 298.15 K (Hartree): -424.264529
Heat capacity at 298.15 K (cal/mol K): 35.817
Atomization energy at 0 K (kcal/mol): -1990.079532564
Atomization energy at 298.15 K (kcal/mol): -2002.900796452
Atomization enthalpy at 298.15 K (kcal/mol): -2014.75569648
Atomization free energy at 298.15 K (kcal/mol): -1848.090561098