Molecule SMILES: OCC1(O)CC2CC12
Rotational constants A, B, C (GHz): 3.81598, 1.6042, 1.48094
Dipole moment mu (Debye): 2.0738
Isotropic polarizability alpha (Bohr^3): 67.28
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 921.1594
Zero-point vibrational energy (Hartree): 0.153504
Internal energy at 0 K (Hartree): -384.901002
Internal energy at 298.15 K (Hartree): -384.893188
Enthalpy at 298.15 K (Hartree): -384.892244
Free energy at 298.15 K (Hartree): -384.932712
Heat capacity at 298.15 K (cal/mol K): 30.542
Atomization energy at 0 K (kcal/mol): -1687.046651338
Atomization energy at 298.15 K (kcal/mol): -1698.141010458
Atomization enthalpy at 298.15 K (kcal/mol): -1708.21754998
Atomization free energy at 298.15 K (kcal/mol): -1566.561158284