Molecule SMILES: OC12C=CC34CC(C13)C24
Rotational constants A, B, C (GHz): 3.15525, 2.03182, 1.46687
Dipole moment mu (Debye): 1.341
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 890.1495
Zero-point vibrational energy (Hartree): 0.136372
Internal energy at 0 K (Hartree): -384.577244
Internal energy at 298.15 K (Hartree): -384.570686
Enthalpy at 298.15 K (Hartree): -384.569742
Free energy at 298.15 K (Hartree): -384.607554
Heat capacity at 298.15 K (cal/mol K): 28.207
Atomization energy at 0 K (kcal/mol): -1717.0560142451
Atomization energy at 298.15 K (kcal/mol): -1728.051226943
Atomization enthalpy at 298.15 K (kcal/mol): -1737.534142951
Atomization free energy at 298.15 K (kcal/mol): -1600.19187563