Molecule SMILES: CC(O)C12OC3C1CC23
Rotational constants A, B, C (GHz): 2.85272, 1.57775, 1.22972
Dipole moment mu (Debye): 1.5657
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 1060.0285
Zero-point vibrational energy (Hartree): 0.157979
Internal energy at 0 K (Hartree): -422.931517
Internal energy at 298.15 K (Hartree): -422.923286
Enthalpy at 298.15 K (Hartree): -422.922342
Free energy at 298.15 K (Hartree): -422.964371
Heat capacity at 298.15 K (cal/mol K): 32.141
Atomization energy at 0 K (kcal/mol): -1802.347037525
Atomization energy at 298.15 K (kcal/mol): -1814.0689056451
Atomization enthalpy at 298.15 K (kcal/mol): -1824.737813663
Atomization free energy at 298.15 K (kcal/mol): -1673.4522963621