Molecule SMILES: CCC1C2CC3C2CC13
Rotational constants A, B, C (GHz): 3.22004, 1.36233, 1.20857
Dipole moment mu (Debye): 0.0413
Isotropic polarizability alpha (Bohr^3): 88.64
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): 0.0898
HOMO-LUMO gap (Hartree): 0.3575
Electronic spatial extent r2 (Bohr^2): 1159.4186
Zero-point vibrational energy (Hartree): 0.2089
Internal energy at 0 K (Hartree): -351.126994
Internal energy at 298.15 K (Hartree): -351.119341
Enthalpy at 298.15 K (Hartree): -351.118397
Free energy at 298.15 K (Hartree): -351.159003
Heat capacity at 298.15 K (cal/mol K): 31.888
Atomization energy at 0 K (kcal/mol): -2197.6770800161
Atomization energy at 298.15 K (kcal/mol): -2213.3171143321
Atomization enthalpy at 298.15 K (kcal/mol): -2226.35800637
Atomization free energy at 298.15 K (kcal/mol): -2042.022217548