Molecule SMILES: CC12OC1CC(O)C2O
Rotational constants A, B, C (GHz): 2.32985, 1.80801, 1.31212
Dipole moment mu (Debye): 2.7625
Isotropic polarizability alpha (Bohr^3): 70.06
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3256
Electronic spatial extent r2 (Bohr^2): 1026.3245
Zero-point vibrational energy (Hartree): 0.159608
Internal energy at 0 K (Hartree): -460.164676
Internal energy at 298.15 K (Hartree): -460.156476
Enthalpy at 298.15 K (Hartree): -460.155531
Free energy at 298.15 K (Hartree): -460.196834
Heat capacity at 298.15 K (cal/mol K): 32.751
Atomization energy at 0 K (kcal/mol): -1811.9805556931
Atomization energy at 298.15 K (kcal/mol): -1823.721249083
Atomization enthalpy at 298.15 K (kcal/mol): -1834.389529592
Atomization free energy at 298.15 K (kcal/mol): -1682.3930445941