Molecule SMILES: OCC1(COC1)C1CO1
Rotational constants A, B, C (GHz): 2.51567, 1.37411, 1.07743
Dipole moment mu (Debye): 4.5202
Isotropic polarizability alpha (Bohr^3): 70.8
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 1161.3996
Zero-point vibrational energy (Hartree): 0.158062
Internal energy at 0 K (Hartree): -460.100435
Internal energy at 298.15 K (Hartree): -460.091375
Enthalpy at 298.15 K (Hartree): -460.090431
Free energy at 298.15 K (Hartree): -460.134629
Heat capacity at 298.15 K (cal/mol K): 32.814
Atomization energy at 0 K (kcal/mol): -1771.6687500241
Atomization energy at 298.15 K (kcal/mol): -1782.8697856741
Atomization enthalpy at 298.15 K (kcal/mol): -1793.5386936921
Atomization free energy at 298.15 K (kcal/mol): -1643.3588472491