Molecule SMILES: C1C2C1C1C3CCC1C23
Rotational constants A, B, C (GHz): 4.11101, 1.50512, 1.44485
Dipole moment mu (Debye): 0.2045
Isotropic polarizability alpha (Bohr^3): 84.62
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0965
HOMO-LUMO gap (Hartree): 0.3418
Electronic spatial extent r2 (Bohr^2): 995.1314
Zero-point vibrational energy (Hartree): 0.18743
Internal energy at 0 K (Hartree): -349.931987
Internal energy at 298.15 K (Hartree): -349.925693
Enthalpy at 298.15 K (Hartree): -349.924748
Free energy at 298.15 K (Hartree): -349.962134
Heat capacity at 298.15 K (cal/mol K): 28.135
Atomization energy at 0 K (kcal/mol): -2075.651052367
Atomization energy at 298.15 K (kcal/mol): -2090.3667659261
Atomization enthalpy at 298.15 K (kcal/mol): -2102.221038445
Atomization free energy at 298.15 K (kcal/mol): -1932.1987299131