Molecule SMILES: CC(C)(C)C12CC1OC2
Rotational constants A, B, C (GHz): 2.65958, 1.29675, 1.1865
Dipole moment mu (Debye): 1.9477
Isotropic polarizability alpha (Bohr^3): 84.43
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 1202.4212
Zero-point vibrational energy (Hartree): 0.203891
Internal energy at 0 K (Hartree): -388.252634
Internal energy at 298.15 K (Hartree): -388.243042
Enthalpy at 298.15 K (Hartree): -388.242097
Free energy at 298.15 K (Hartree): -388.286656
Heat capacity at 298.15 K (cal/mol K): 37.55
Atomization energy at 0 K (kcal/mol): -2139.8414580131
Atomization energy at 298.15 K (kcal/mol): -2154.2641248691
Atomization enthalpy at 298.15 K (kcal/mol): -2167.304389398
Atomization free energy at 298.15 K (kcal/mol): -1985.1937474901