Molecule SMILES: CC(O)C12OC1C1CC21
Rotational constants A, B, C (GHz): 3.09264, 1.24811, 1.21965
Dipole moment mu (Debye): 3.0333
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0496
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 1132.0688
Zero-point vibrational energy (Hartree): 0.157286
Internal energy at 0 K (Hartree): -422.944552
Internal energy at 298.15 K (Hartree): -422.935945
Enthalpy at 298.15 K (Hartree): -422.935
Free energy at 298.15 K (Hartree): -422.977762
Heat capacity at 298.15 K (cal/mol K): 33.368
Atomization energy at 0 K (kcal/mol): -1810.52661734
Atomization energy at 298.15 K (kcal/mol): -1822.0125420761
Atomization enthalpy at 298.15 K (kcal/mol): -1832.680822585
Atomization free energy at 298.15 K (kcal/mol): -1681.855269381