Molecule SMILES: CC1C2OC(C)(C)C12O
Rotational constants A, B, C (GHz): 2.19604, 1.60121, 1.32648
Dipole moment mu (Debye): 2.0728
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 1110.3939
Zero-point vibrational energy (Hartree): 0.1795
Internal energy at 0 K (Hartree): -424.189617
Internal energy at 298.15 K (Hartree): -424.179885
Enthalpy at 298.15 K (Hartree): -424.178941
Free energy at 298.15 K (Hartree): -424.223082
Heat capacity at 298.15 K (cal/mol K): 37.57
Atomization energy at 0 K (kcal/mol): -1963.9644905111
Atomization energy at 298.15 K (kcal/mol): -1976.52157311
Atomization enthalpy at 298.15 K (kcal/mol): -1988.376473138
Atomization free energy at 298.15 K (kcal/mol): -1822.082195575