Molecule SMILES: OCC1(O)COC2CC12
Rotational constants A, B, C (GHz): 3.01477, 1.2918, 1.21571
Dipole moment mu (Debye): 3.3336
Isotropic polarizability alpha (Bohr^3): 70.11
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.2837
Electronic spatial extent r2 (Bohr^2): 1103.4312
Zero-point vibrational energy (Hartree): 0.159102
Internal energy at 0 K (Hartree): -460.137108
Internal energy at 298.15 K (Hartree): -460.128645
Enthalpy at 298.15 K (Hartree): -460.127701
Free energy at 298.15 K (Hartree): -460.169858
Heat capacity at 298.15 K (cal/mol K): 33.126
Atomization energy at 0 K (kcal/mol): -1794.6813875811
Atomization energy at 298.15 K (kcal/mol): -1806.257046104
Atomization enthalpy at 298.15 K (kcal/mol): -1816.925954122
Atomization free energy at 298.15 K (kcal/mol): -1665.46536181