Molecule SMILES: OCCCC1C2COC12
Rotational constants A, B, C (GHz): 4.55287, 0.67131, 0.65839
Dipole moment mu (Debye): 1.8815
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 1757.6956
Zero-point vibrational energy (Hartree): 0.181991
Internal energy at 0 K (Hartree): -424.170278
Internal energy at 298.15 K (Hartree): -424.160902
Enthalpy at 298.15 K (Hartree): -424.159958
Free energy at 298.15 K (Hartree): -424.205669
Heat capacity at 298.15 K (cal/mol K): 34.138
Atomization energy at 0 K (kcal/mol): -1951.8290939601
Atomization energy at 298.15 K (kcal/mol): -1964.6095697631
Atomization enthalpy at 298.15 K (kcal/mol): -1976.464469791
Atomization free energy at 298.15 K (kcal/mol): -1811.155381358