Molecule SMILES: OCC1(O)CC2OCC12
Rotational constants A, B, C (GHz): 2.97313, 1.26914, 1.18227
Dipole moment mu (Debye): 2.2187
Isotropic polarizability alpha (Bohr^3): 70.67
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0565
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1120.2854
Zero-point vibrational energy (Hartree): 0.15856
Internal energy at 0 K (Hartree): -460.114383
Internal energy at 298.15 K (Hartree): -460.105804
Enthalpy at 298.15 K (Hartree): -460.104859
Free energy at 298.15 K (Hartree): -460.147664
Heat capacity at 298.15 K (cal/mol K): 32.908
Atomization energy at 0 K (kcal/mol): -1780.4212455561
Atomization energy at 298.15 K (kcal/mol): -1791.924113035
Atomization enthalpy at 298.15 K (kcal/mol): -1802.592393544
Atomization free energy at 298.15 K (kcal/mol): -1651.538427064