Molecule SMILES: CC12C=CC3C4C(C14)C23
Rotational constants A, B, C (GHz): 2.68348, 2.33007, 1.62704
Dipole moment mu (Debye): 0.2971
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 886.0277
Zero-point vibrational energy (Hartree): 0.161342
Internal energy at 0 K (Hartree): -348.710648
Internal energy at 298.15 K (Hartree): -348.704088
Enthalpy at 298.15 K (Hartree): -348.703144
Free energy at 298.15 K (Hartree): -348.740922
Heat capacity at 298.15 K (cal/mol K): 28.621
Atomization energy at 0 K (kcal/mol): -1937.10145773
Atomization energy at 298.15 K (kcal/mol): -1949.8731484071
Atomization enthalpy at 298.15 K (kcal/mol): -1960.542056425
Atomization free energy at 298.15 K (kcal/mol): -1807.0997906911