Molecule SMILES: C1CC2=CCCOC12
Rotational constants A, B, C (GHz): 3.74648, 2.08287, 1.49671
Dipole moment mu (Debye): 1.1692
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 869.0336
Zero-point vibrational energy (Hartree): 0.156183
Internal energy at 0 K (Hartree): -347.791891
Internal energy at 298.15 K (Hartree): -347.785209
Enthalpy at 298.15 K (Hartree): -347.784265
Free energy at 298.15 K (Hartree): -347.822507
Heat capacity at 298.15 K (cal/mol K): 26.748
Atomization energy at 0 K (kcal/mol): -1755.2543696021
Atomization energy at 298.15 K (kcal/mol): -1767.0596964191
Atomization enthalpy at 298.15 K (kcal/mol): -1777.136235941
Atomization free energy at 298.15 K (kcal/mol): -1634.338405374