Molecule SMILES: CC1COC(C)C(C)O1
Rotational constants A, B, C (GHz): 2.26323, 1.45412, 1.07595
Dipole moment mu (Debye): 0.3079
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.086
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 1251.0294
Zero-point vibrational energy (Hartree): 0.205242
Internal energy at 0 K (Hartree): -425.441552
Internal energy at 298.15 K (Hartree): -425.43196
Enthalpy at 298.15 K (Hartree): -425.431016
Free energy at 298.15 K (Hartree): -425.475251
Heat capacity at 298.15 K (cal/mol K): 37.015
Atomization energy at 0 K (kcal/mol): -2121.7133505121
Atomization energy at 298.15 K (kcal/mol): -2136.135389859
Atomization enthalpy at 298.15 K (kcal/mol): -2149.176281897
Atomization free energy at 298.15 K (kcal/mol): -1966.60693091