Molecule SMILES: CCC(C)C1C2COC12
Rotational constants A, B, C (GHz): 2.8826, 1.04141, 0.93356
Dipole moment mu (Debye): 1.5857
Isotropic polarizability alpha (Bohr^3): 85.22
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 1402.6331
Zero-point vibrational energy (Hartree): 0.204891
Internal energy at 0 K (Hartree): -388.250224
Internal energy at 298.15 K (Hartree): -388.240598
Enthalpy at 298.15 K (Hartree): -388.239654
Free energy at 298.15 K (Hartree): -388.285165
Heat capacity at 298.15 K (cal/mol K): 36.139
Atomization energy at 0 K (kcal/mol): -2138.3291613231
Atomization energy at 298.15 K (kcal/mol): -2152.7304928731
Atomization enthalpy at 298.15 K (kcal/mol): -2165.771384911
Atomization free energy at 298.15 K (kcal/mol): -1984.2581315711