Molecule SMILES: CC12CCC3C(C=C1)C23
Rotational constants A, B, C (GHz): 2.46016, 1.96448, 1.60074
Dipole moment mu (Debye): 0.2755
Isotropic polarizability alpha (Bohr^3): 85.35
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 968.1415
Zero-point vibrational energy (Hartree): 0.185287
Internal energy at 0 K (Hartree): -349.967285
Internal energy at 298.15 K (Hartree): -349.960035
Enthalpy at 298.15 K (Hartree): -349.959091
Free energy at 298.15 K (Hartree): -349.998236
Heat capacity at 298.15 K (cal/mol K): 31.023
Atomization energy at 0 K (kcal/mol): -2097.800865049
Atomization energy at 298.15 K (kcal/mol): -2111.9166800041
Atomization enthalpy at 298.15 K (kcal/mol): -2123.771580032
Atomization free energy at 298.15 K (kcal/mol): -1954.8530598311