Molecule SMILES: CC1=CCOCCC=C1
Rotational constants A, B, C (GHz): 2.57349, 1.38941, 1.02586
Dipole moment mu (Debye): 1.3492
Isotropic polarizability alpha (Bohr^3): 88.43
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1234.9055
Zero-point vibrational energy (Hartree): 0.183744
Internal energy at 0 K (Hartree): -387.094712
Internal energy at 298.15 K (Hartree): -387.086074
Enthalpy at 298.15 K (Hartree): -387.08513
Free energy at 298.15 K (Hartree): -387.127604
Heat capacity at 298.15 K (cal/mol K): 33.657
Atomization energy at 0 K (kcal/mol): -2041.0866016291
Atomization energy at 298.15 K (kcal/mol): -2054.3308065831
Atomization enthalpy at 298.15 K (kcal/mol): -2066.185706611
Atomization free energy at 298.15 K (kcal/mol): -1899.1007677081