Molecule SMILES: C1C2OC2C11CCC=C1
Rotational constants A, B, C (GHz): 3.78776, 1.30813, 1.19454
Dipole moment mu (Debye): 1.6821
Isotropic polarizability alpha (Bohr^3): 80.58
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1090.4795
Zero-point vibrational energy (Hartree): 0.160372
Internal energy at 0 K (Hartree): -385.86104
Internal energy at 298.15 K (Hartree): -385.853635
Enthalpy at 298.15 K (Hartree): -385.852691
Free energy at 298.15 K (Hartree): -385.892999
Heat capacity at 298.15 K (cal/mol K): 29.628
Atomization energy at 0 K (kcal/mol): -1894.7979384951
Atomization energy at 298.15 K (kcal/mol): -1907.038756558
Atomization enthalpy at 298.15 K (kcal/mol): -1917.707664576
Atomization free energy at 298.15 K (kcal/mol): -1765.597600449