Molecule SMILES: COCCCC1COC1
Rotational constants A, B, C (GHz): 6.3209, 0.50411, 0.48808
Dipole moment mu (Debye): 2.1844
Isotropic polarizability alpha (Bohr^3): 83.43
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 2275.9899
Zero-point vibrational energy (Hartree): 0.204508
Internal energy at 0 K (Hartree): -425.392544
Internal energy at 298.15 K (Hartree): -425.382003
Enthalpy at 298.15 K (Hartree): -425.381058
Free energy at 298.15 K (Hartree): -425.430167
Heat capacity at 298.15 K (cal/mol K): 36.146
Atomization energy at 0 K (kcal/mol): -2090.9603894401
Atomization energy at 298.15 K (kcal/mol): -2104.786922746
Atomization enthalpy at 298.15 K (kcal/mol): -2117.827187275
Atomization free energy at 298.15 K (kcal/mol): -1938.3163151541