Molecule SMILES: OCC1C2C3CC1(O)C23
Rotational constants A, B, C (GHz): 2.7126, 1.57225, 1.29974
Dipole moment mu (Debye): 2.6311
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.292
Electronic spatial extent r2 (Bohr^2): 1035.2917
Zero-point vibrational energy (Hartree): 0.159281
Internal energy at 0 K (Hartree): -422.965816
Internal energy at 298.15 K (Hartree): -422.957682
Enthalpy at 298.15 K (Hartree): -422.956737
Free energy at 298.15 K (Hartree): -422.998346
Heat capacity at 298.15 K (cal/mol K): 32.283
Atomization energy at 0 K (kcal/mol): -1823.8699687161
Atomization energy at 298.15 K (kcal/mol): -1835.652705209
Atomization enthalpy at 298.15 K (kcal/mol): -1846.320985718
Atomization free energy at 298.15 K (kcal/mol): -1694.7719146371