Molecule SMILES: CC1OC2C(C)C(O)C12
Rotational constants A, B, C (GHz): 2.25678, 1.59969, 1.33364
Dipole moment mu (Debye): 0.8362
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0567
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 1094.5566
Zero-point vibrational energy (Hartree): 0.181764
Internal energy at 0 K (Hartree): -424.192758
Internal energy at 298.15 K (Hartree): -424.183556
Enthalpy at 298.15 K (Hartree): -424.182612
Free energy at 298.15 K (Hartree): -424.226984
Heat capacity at 298.15 K (cal/mol K): 34.863
Atomization energy at 0 K (kcal/mol): -1965.9354962801
Atomization energy at 298.15 K (kcal/mol): -1978.8251586491
Atomization enthalpy at 298.15 K (kcal/mol): -1990.680058677
Atomization free energy at 298.15 K (kcal/mol): -1824.5307356931