Molecule SMILES: C1CCOC(OC1)CO
Rotational constants A, B, C (GHz): 2.84335, 1.24297, 0.97738
Dipole moment mu (Debye): 3.6253
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 1265.2516
Zero-point vibrational energy (Hartree): 0.183604
Internal energy at 0 K (Hartree): -461.358009
Internal energy at 298.15 K (Hartree): -461.349076
Enthalpy at 298.15 K (Hartree): -461.348132
Free energy at 298.15 K (Hartree): -461.391853
Heat capacity at 298.15 K (cal/mol K): 33.645
Atomization energy at 0 K (kcal/mol): -1932.9561332761
Atomization energy at 298.15 K (kcal/mol): -1946.0139680571
Atomization enthalpy at 298.15 K (kcal/mol): -1957.868868085
Atomization free energy at 298.15 K (kcal/mol): -1791.055640579