Molecule SMILES: CC1OC11CC(C)C1O
Rotational constants A, B, C (GHz): 2.42035, 1.28784, 1.14602
Dipole moment mu (Debye): 1.9494
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0558
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 1218.0718
Zero-point vibrational energy (Hartree): 0.180181
Internal energy at 0 K (Hartree): -424.203396
Internal energy at 298.15 K (Hartree): -424.193653
Enthalpy at 298.15 K (Hartree): -424.192709
Free energy at 298.15 K (Hartree): -424.237666
Heat capacity at 298.15 K (cal/mol K): 36.521
Atomization energy at 0 K (kcal/mol): -1972.6109370221
Atomization energy at 298.15 K (kcal/mol): -1985.1611170221
Atomization enthalpy at 298.15 K (kcal/mol): -1997.01601705
Atomization free energy at 298.15 K (kcal/mol): -1831.2337868311