Molecule SMILES: CCC1=CC2C3OC2C13
Rotational constants A, B, C (GHz): 4.03873, 1.17014, 1.05648
Dipole moment mu (Debye): 2.0963
Isotropic polarizability alpha (Bohr^3): 80.55
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1196.3565
Zero-point vibrational energy (Hartree): 0.159326
Internal energy at 0 K (Hartree): -385.817478
Internal energy at 298.15 K (Hartree): -385.809843
Enthalpy at 298.15 K (Hartree): -385.808899
Free energy at 298.15 K (Hartree): -385.849833
Heat capacity at 298.15 K (cal/mol K): 30.267
Atomization energy at 0 K (kcal/mol): -1867.4623914371
Atomization energy at 298.15 K (kcal/mol): -1879.5588824301
Atomization enthalpy at 298.15 K (kcal/mol): -1890.227790448
Atomization free energy at 298.15 K (kcal/mol): -1738.5105469551