Molecule SMILES: OC12CC(C1)C21COC1
Rotational constants A, B, C (GHz): 2.80575, 1.46171, 1.35866
Dipole moment mu (Debye): 3.1678
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1038.4069
Zero-point vibrational energy (Hartree): 0.159378
Internal energy at 0 K (Hartree): -422.949722
Internal energy at 298.15 K (Hartree): -422.941842
Enthalpy at 298.15 K (Hartree): -422.940898
Free energy at 298.15 K (Hartree): -422.982003
Heat capacity at 298.15 K (cal/mol K): 30.984
Atomization energy at 0 K (kcal/mol): -1813.7708388701
Atomization energy at 298.15 K (kcal/mol): -1825.7129626491
Atomization enthalpy at 298.15 K (kcal/mol): -1836.381870667
Atomization free energy at 298.15 K (kcal/mol): -1684.5165350501