Molecule SMILES: OCC1(O)C2CC(O)C12
Rotational constants A, B, C (GHz): 2.2308, 1.6879, 1.1972
Dipole moment mu (Debye): 3.2231
Isotropic polarizability alpha (Bohr^3): 71
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 1075.9266
Zero-point vibrational energy (Hartree): 0.158712
Internal energy at 0 K (Hartree): -460.117124
Internal energy at 298.15 K (Hartree): -460.108365
Enthalpy at 298.15 K (Hartree): -460.107421
Free energy at 298.15 K (Hartree): -460.150133
Heat capacity at 298.15 K (cal/mol K): 34.31
Atomization energy at 0 K (kcal/mol): -1782.1412477251
Atomization energy at 298.15 K (kcal/mol): -1793.531163584
Atomization enthalpy at 298.15 K (kcal/mol): -1804.200071602
Atomization free energy at 298.15 K (kcal/mol): -1653.087746785