Molecule SMILES: C1COCCOCC=C1
Rotational constants A, B, C (GHz): 1.95466, 1.86233, 1.1237
Dipole moment mu (Debye): 1.9816
Isotropic polarizability alpha (Bohr^3): 80.83
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1145.3804
Zero-point vibrational energy (Hartree): 0.184074
Internal energy at 0 K (Hartree): -424.202789
Internal energy at 298.15 K (Hartree): -424.194398
Enthalpy at 298.15 K (Hartree): -424.193454
Free energy at 298.15 K (Hartree): -424.235613
Heat capacity at 298.15 K (cal/mol K): 32.697
Atomization energy at 0 K (kcal/mol): -1972.2300390591
Atomization energy at 298.15 K (kcal/mol): -1985.628611227
Atomization enthalpy at 298.15 K (kcal/mol): -1997.483511255
Atomization free energy at 298.15 K (kcal/mol): -1829.945510854