Molecule SMILES: CCC1C2CCCCC12
Rotational constants A, B, C (GHz): 2.46256, 1.20066, 1.11225
Dipole moment mu (Debye): 0.125
Isotropic polarizability alpha (Bohr^3): 91.93
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3311
Electronic spatial extent r2 (Bohr^2): 1314.1361
Zero-point vibrational energy (Hartree): 0.231991
Internal energy at 0 K (Hartree): -352.366382
Internal energy at 298.15 K (Hartree): -352.357343
Enthalpy at 298.15 K (Hartree): -352.356398
Free energy at 298.15 K (Hartree): -352.40005
Heat capacity at 298.15 K (cal/mol K): 35.763
Atomization energy at 0 K (kcal/mol): -2347.552584594
Atomization energy at 298.15 K (kcal/mol): -2364.0999969241
Atomization enthalpy at 298.15 K (kcal/mol): -2378.326253463
Atomization free energy at 298.15 K (kcal/mol): -2179.5677977851