Molecule SMILES: CC1CC(C)(O)C2OC12
Rotational constants A, B, C (GHz): 2.69392, 1.37017, 1.2117
Dipole moment mu (Debye): 2.9919
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.3241
Electronic spatial extent r2 (Bohr^2): 1150.8064
Zero-point vibrational energy (Hartree): 0.181432
Internal energy at 0 K (Hartree): -424.226932
Internal energy at 298.15 K (Hartree): -424.217869
Enthalpy at 298.15 K (Hartree): -424.216925
Free energy at 298.15 K (Hartree): -424.25997
Heat capacity at 298.15 K (cal/mol K): 35.512
Atomization energy at 0 K (kcal/mol): -1987.379988846
Atomization energy at 298.15 K (kcal/mol): -2000.3568749661
Atomization enthalpy at 298.15 K (kcal/mol): -2012.2117749941
Atomization free energy at 298.15 K (kcal/mol): -1845.2297475671