Molecule SMILES: CC1COC2(C)C(O)C12
Rotational constants A, B, C (GHz): 2.50345, 1.47202, 1.31188
Dipole moment mu (Debye): 1.2033
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 1114.6957
Zero-point vibrational energy (Hartree): 0.181931
Internal energy at 0 K (Hartree): -424.217965
Internal energy at 298.15 K (Hartree): -424.208727
Enthalpy at 298.15 K (Hartree): -424.207783
Free energy at 298.15 K (Hartree): -424.251432
Heat capacity at 298.15 K (cal/mol K): 35.29
Atomization energy at 0 K (kcal/mol): -1981.7531156431
Atomization energy at 298.15 K (kcal/mol): -1994.620187688
Atomization enthalpy at 298.15 K (kcal/mol): -2006.475087716
Atomization free energy at 298.15 K (kcal/mol): -1839.8720757251