Molecule SMILES: CC1=CC2CCC3C2C13
Rotational constants A, B, C (GHz): 2.92954, 1.58764, 1.43455
Dipole moment mu (Debye): 0.2518
Isotropic polarizability alpha (Bohr^3): 86.44
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1037.2636
Zero-point vibrational energy (Hartree): 0.185731
Internal energy at 0 K (Hartree): -349.971212
Internal energy at 298.15 K (Hartree): -349.963891
Enthalpy at 298.15 K (Hartree): -349.962947
Free energy at 298.15 K (Hartree): -350.002545
Heat capacity at 298.15 K (cal/mol K): 30.587
Atomization energy at 0 K (kcal/mol): -2100.265092892
Atomization energy at 298.15 K (kcal/mol): -2114.3363547081
Atomization enthalpy at 298.15 K (kcal/mol): -2126.191254736
Atomization free energy at 298.15 K (kcal/mol): -1957.5569961121