Molecule SMILES: CCC12C=CC3OC1C23
Rotational constants A, B, C (GHz): 3.44775, 1.41102, 1.24251
Dipole moment mu (Debye): 1.6358
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1077.0124
Zero-point vibrational energy (Hartree): 0.159543
Internal energy at 0 K (Hartree): -385.846935
Internal energy at 298.15 K (Hartree): -385.839324
Enthalpy at 298.15 K (Hartree): -385.83838
Free energy at 298.15 K (Hartree): -385.878958
Heat capacity at 298.15 K (cal/mol K): 30.6
Atomization energy at 0 K (kcal/mol): -1885.94692405
Atomization energy at 298.15 K (kcal/mol): -1898.0584752591
Atomization enthalpy at 298.15 K (kcal/mol): -1908.727383277
Atomization free energy at 298.15 K (kcal/mol): -1756.7867465801