Molecule SMILES: C1C2C1C1CC21
Rotational constants A, B, C (GHz): 7.4064, 3.88262, 3.77802
Dipole moment mu (Debye): 0.339
Isotropic polarizability alpha (Bohr^3): 55.33
HOMO energy (Hartree): -0.2073
LUMO energy (Hartree): 0.0868
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 449.4946
Zero-point vibrational energy (Hartree): 0.121076
Internal energy at 0 K (Hartree): -233.219124
Internal energy at 298.15 K (Hartree): -233.214384
Enthalpy at 298.15 K (Hartree): -233.21344
Free energy at 298.15 K (Hartree): -233.2467
Heat capacity at 298.15 K (cal/mol K): 19.575
Atomization energy at 0 K (kcal/mol): -1340.552496772
Atomization energy at 298.15 K (kcal/mol): -1350.021607582
Atomization enthalpy at 298.15 K (kcal/mol): -1357.727418102
Atomization free energy at 298.15 K (kcal/mol): -1249.610127438