Molecule SMILES: CC(C)(O)C12CC1OC2
Rotational constants A, B, C (GHz): 2.74946, 1.31384, 1.2049
Dipole moment mu (Debye): 2.9038
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0596
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 1153.5312
Zero-point vibrational energy (Hartree): 0.179997
Internal energy at 0 K (Hartree): -424.182894
Internal energy at 298.15 K (Hartree): -424.173433
Enthalpy at 298.15 K (Hartree): -424.172489
Free energy at 298.15 K (Hartree): -424.216775
Heat capacity at 298.15 K (cal/mol K): 36.552
Atomization energy at 0 K (kcal/mol): -1959.745747504
Atomization energy at 298.15 K (kcal/mol): -1972.472885042
Atomization enthalpy at 298.15 K (kcal/mol): -1984.32778507
Atomization free energy at 298.15 K (kcal/mol): -1818.124496312