Molecule SMILES: COCCOCC1CO1
Rotational constants A, B, C (GHz): 6.06294, 0.584, 0.55869
Dipole moment mu (Debye): 0.8068
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0866
HOMO-LUMO gap (Hartree): 0.3321
Electronic spatial extent r2 (Bohr^2): 2012.8611
Zero-point vibrational energy (Hartree): 0.179772
Internal energy at 0 K (Hartree): -461.308993
Internal energy at 298.15 K (Hartree): -461.298594
Enthalpy at 298.15 K (Hartree): -461.29765
Free energy at 298.15 K (Hartree): -461.346508
Heat capacity at 298.15 K (cal/mol K): 35.523
Atomization energy at 0 K (kcal/mol): -1902.1981521321
Atomization energy at 298.15 K (kcal/mol): -1914.336058719
Atomization enthalpy at 298.15 K (kcal/mol): -1926.190958747
Atomization free energy at 298.15 K (kcal/mol): -1762.601244974