Molecule SMILES: OC1C2C1C1OCC21
Rotational constants A, B, C (GHz): 4.66465, 1.66031, 1.64855
Dipole moment mu (Debye): 0.8307
Isotropic polarizability alpha (Bohr^3): 63.15
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 831.4035
Zero-point vibrational energy (Hartree): 0.131111
Internal energy at 0 K (Hartree): -383.661433
Internal energy at 298.15 K (Hartree): -383.654947
Enthalpy at 298.15 K (Hartree): -383.654003
Free energy at 298.15 K (Hartree): -383.691756
Heat capacity at 298.15 K (cal/mol K): 25.962
Atomization energy at 0 K (kcal/mol): -1537.057567631
Atomization energy at 298.15 K (kcal/mol): -1547.208153215
Atomization enthalpy at 298.15 K (kcal/mol): -1556.098700727
Atomization free energy at 298.15 K (kcal/mol): -1429.072681366