Molecule SMILES: C1C=CC23C=CCC2C13
Rotational constants A, B, C (GHz): 3.93241, 1.47687, 1.24861
Dipole moment mu (Debye): 0.2782
Isotropic polarizability alpha (Bohr^3): 85.98
HOMO energy (Hartree): -0.2058
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1039.0535
Zero-point vibrational energy (Hartree): 0.16215
Internal energy at 0 K (Hartree): -348.764184
Internal energy at 298.15 K (Hartree): -348.757419
Enthalpy at 298.15 K (Hartree): -348.756475
Free energy at 298.15 K (Hartree): -348.79487
Heat capacity at 298.15 K (cal/mol K): 28.701
Atomization energy at 0 K (kcal/mol): -1970.695779554
Atomization energy at 298.15 K (kcal/mol): -1983.3388308861
Atomization enthalpy at 298.15 K (kcal/mol): -1994.007738904
Atomization free energy at 298.15 K (kcal/mol): -1840.9526462231