Molecule SMILES: OCCCC1OCC=C1
Rotational constants A, B, C (GHz): 4.94381, 0.66607, 0.61917
Dipole moment mu (Debye): 2.4469
Isotropic polarizability alpha (Bohr^3): 81.64
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1811.0358
Zero-point vibrational energy (Hartree): 0.181879
Internal energy at 0 K (Hartree): -424.22324
Internal energy at 298.15 K (Hartree): -424.213572
Enthalpy at 298.15 K (Hartree): -424.212628
Free energy at 298.15 K (Hartree): -424.259019
Heat capacity at 298.15 K (cal/mol K): 34.556
Atomization energy at 0 K (kcal/mol): -1985.063225618
Atomization energy at 298.15 K (kcal/mol): -1997.660468793
Atomization enthalpy at 298.15 K (kcal/mol): -2009.515368821
Atomization free energy at 298.15 K (kcal/mol): -1844.632986508