Molecule SMILES: OC1CC2OC12C1CC1
Rotational constants A, B, C (GHz): 3.11364, 1.32026, 1.10512
Dipole moment mu (Debye): 1.8908
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3186
Electronic spatial extent r2 (Bohr^2): 1152.3103
Zero-point vibrational energy (Hartree): 0.159007
Internal energy at 0 K (Hartree): -422.973633
Internal energy at 298.15 K (Hartree): -422.965409
Enthalpy at 298.15 K (Hartree): -422.964464
Free energy at 298.15 K (Hartree): -423.006711
Heat capacity at 298.15 K (cal/mol K): 31.929
Atomization energy at 0 K (kcal/mol): -1828.7752065691
Atomization energy at 298.15 K (kcal/mol): -1840.501467252
Atomization enthalpy at 298.15 K (kcal/mol): -1851.169747761
Atomization free energy at 298.15 K (kcal/mol): -1700.0210274221