Molecule SMILES: CC(C)(O)C1OC2CC12
Rotational constants A, B, C (GHz): 2.94238, 1.33204, 1.21814
Dipole moment mu (Debye): 1.8186
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 1141.554
Zero-point vibrational energy (Hartree): 0.180907
Internal energy at 0 K (Hartree): -424.187468
Internal energy at 298.15 K (Hartree): -424.178435
Enthalpy at 298.15 K (Hartree): -424.177491
Free energy at 298.15 K (Hartree): -424.220609
Heat capacity at 298.15 K (cal/mol K): 35.696
Atomization energy at 0 K (kcal/mol): -1962.6159736701
Atomization energy at 298.15 K (kcal/mol): -1975.61168506
Atomization enthalpy at 298.15 K (kcal/mol): -1987.466585088
Atomization free energy at 298.15 K (kcal/mol): -1820.530365818