Molecule SMILES: CCC12CCCC1C2C
Rotational constants A, B, C (GHz): 2.30491, 1.31161, 1.1344
Dipole moment mu (Debye): 0.0986
Isotropic polarizability alpha (Bohr^3): 92.12
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3277
Electronic spatial extent r2 (Bohr^2): 1290.3124
Zero-point vibrational energy (Hartree): 0.230089
Internal energy at 0 K (Hartree): -352.369793
Internal energy at 298.15 K (Hartree): -352.360057
Enthalpy at 298.15 K (Hartree): -352.359113
Free energy at 298.15 K (Hartree): -352.404099
Heat capacity at 298.15 K (cal/mol K): 37.419
Atomization energy at 0 K (kcal/mol): -2349.6930177931
Atomization energy at 298.15 K (kcal/mol): -2365.8030563501
Atomization enthalpy at 298.15 K (kcal/mol): -2380.029940398
Atomization free energy at 298.15 K (kcal/mol): -2182.108581726