Molecule SMILES: CC12OC1C(C)(O)C2O
Rotational constants A, B, C (GHz): 2.45824, 1.49056, 1.31484
Dipole moment mu (Debye): 2.5572
Isotropic polarizability alpha (Bohr^3): 70.67
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 1081.1546
Zero-point vibrational energy (Hartree): 0.156475
Internal energy at 0 K (Hartree): -460.13293
Internal energy at 298.15 K (Hartree): -460.123742
Enthalpy at 298.15 K (Hartree): -460.122798
Free energy at 298.15 K (Hartree): -460.166057
Heat capacity at 298.15 K (cal/mol K): 35.458
Atomization energy at 0 K (kcal/mol): -1792.0596549791
Atomization energy at 298.15 K (kcal/mol): -1803.180369477
Atomization enthalpy at 298.15 K (kcal/mol): -1813.849277495
Atomization free energy at 298.15 K (kcal/mol): -1663.0802001011