Molecule SMILES: CCCOCC(C)(C)C
Rotational constants A, B, C (GHz): 3.77251, 0.61336, 0.60626
Dipole moment mu (Debye): 0.8513
Isotropic polarizability alpha (Bohr^3): 94.07
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3286
Electronic spatial extent r2 (Bohr^2): 2082.4768
Zero-point vibrational energy (Hartree): 0.248469
Internal energy at 0 K (Hartree): -390.704855
Internal energy at 298.15 K (Hartree): -390.692648
Enthalpy at 298.15 K (Hartree): -390.691704
Free energy at 298.15 K (Hartree): -390.742874
Heat capacity at 298.15 K (cal/mol K): 44.016
Atomization energy at 0 K (kcal/mol): -2422.9289656741
Atomization energy at 298.15 K (kcal/mol): -2439.2649074711
Atomization enthalpy at 298.15 K (kcal/mol): -2454.677783529
Atomization free energy at 298.15 K (kcal/mol): -2244.04748508