Molecule SMILES: CC1=CCC2=CCCC12
Rotational constants A, B, C (GHz): 2.74552, 1.56132, 1.0546
Dipole moment mu (Debye): 0.3432
Isotropic polarizability alpha (Bohr^3): 90.84
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1181.8818
Zero-point vibrational energy (Hartree): 0.18456
Internal energy at 0 K (Hartree): -349.986261
Internal energy at 298.15 K (Hartree): -349.978271
Enthalpy at 298.15 K (Hartree): -349.977326
Free energy at 298.15 K (Hartree): -350.018461
Heat capacity at 298.15 K (cal/mol K): 31.95
Atomization energy at 0 K (kcal/mol): -2109.7084758331
Atomization energy at 298.15 K (kcal/mol): -2123.3599341281
Atomization enthalpy at 298.15 K (kcal/mol): -2135.214206647
Atomization free energy at 298.15 K (kcal/mol): -1967.5444293561