Molecule SMILES: OCC1(CCO1)C1CO1
Rotational constants A, B, C (GHz): 2.51371, 1.43833, 1.12356
Dipole moment mu (Debye): 2.8309
Isotropic polarizability alpha (Bohr^3): 70.41
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 1134.5036
Zero-point vibrational energy (Hartree): 0.158466
Internal energy at 0 K (Hartree): -460.113355
Internal energy at 298.15 K (Hartree): -460.104544
Enthalpy at 298.15 K (Hartree): -460.1036
Free energy at 298.15 K (Hartree): -460.147216
Heat capacity at 298.15 K (cal/mol K): 32.565
Atomization energy at 0 K (kcal/mol): -1779.7761663041
Atomization energy at 298.15 K (kcal/mol): -1791.133451695
Atomization enthalpy at 298.15 K (kcal/mol): -1801.802359713
Atomization free energy at 298.15 K (kcal/mol): -1651.257303032