Molecule SMILES: C1C2C1C1CC=CCC21
Rotational constants A, B, C (GHz): 3.04616, 1.58425, 1.27436
Dipole moment mu (Debye): 0.4138
Isotropic polarizability alpha (Bohr^3): 85.55
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1059.0132
Zero-point vibrational energy (Hartree): 0.186159
Internal energy at 0 K (Hartree): -349.936619
Internal energy at 298.15 K (Hartree): -349.929377
Enthalpy at 298.15 K (Hartree): -349.928433
Free energy at 298.15 K (Hartree): -349.968357
Heat capacity at 298.15 K (cal/mol K): 30.105
Atomization energy at 0 K (kcal/mol): -2078.5576740551
Atomization energy at 298.15 K (kcal/mol): -2092.6785090821
Atomization enthalpy at 298.15 K (kcal/mol): -2104.53340911
Atomization free energy at 298.15 K (kcal/mol): -1936.1037184201