Molecule SMILES: CCC1C2CCCC12C
Rotational constants A, B, C (GHz): 2.12958, 1.37166, 1.09
Dipole moment mu (Debye): 0.1377
Isotropic polarizability alpha (Bohr^3): 92.46
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3268
Electronic spatial extent r2 (Bohr^2): 1311.9657
Zero-point vibrational energy (Hartree): 0.230098
Internal energy at 0 K (Hartree): -352.369923
Internal energy at 298.15 K (Hartree): -352.360203
Enthalpy at 298.15 K (Hartree): -352.359259
Free energy at 298.15 K (Hartree): -352.404421
Heat capacity at 298.15 K (cal/mol K): 37.387
Atomization energy at 0 K (kcal/mol): -2349.774593963
Atomization energy at 298.15 K (kcal/mol): -2365.8946726641
Atomization enthalpy at 298.15 K (kcal/mol): -2380.121556712
Atomization free energy at 298.15 K (kcal/mol): -2182.3106396241