Molecule SMILES: CCC1COC(C)C1
Rotational constants A, B, C (GHz): 5.09512, 1.11888, 0.98504
Dipole moment mu (Debye): 1.608
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 1272.2633
Zero-point vibrational energy (Hartree): 0.200513
Internal energy at 0 K (Hartree): -350.22589
Internal energy at 298.15 K (Hartree): -350.216869
Enthalpy at 298.15 K (Hartree): -350.215925
Free energy at 298.15 K (Hartree): -350.259839
Heat capacity at 298.15 K (cal/mol K): 33.204
Atomization energy at 0 K (kcal/mol): -2026.907408265
Atomization energy at 298.15 K (kcal/mol): -2040.799202507
Atomization enthalpy at 298.15 K (kcal/mol): -2053.247726049
Atomization free energy at 298.15 K (kcal/mol): -1881.34100799