Molecule SMILES: C1CC2C1C1CCC21
Rotational constants A, B, C (GHz): 3.58358, 2.05731, 1.94567
Dipole moment mu (Debye): 0.1249
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 821.2817
Zero-point vibrational energy (Hartree): 0.179837
Internal energy at 0 K (Hartree): -311.819102
Internal energy at 298.15 K (Hartree): -311.812577
Enthalpy at 298.15 K (Hartree): -311.811633
Free energy at 298.15 K (Hartree): -311.849797
Heat capacity at 298.15 K (cal/mol K): 27.119
Atomization energy at 0 K (kcal/mol): -1908.66274985
Atomization energy at 298.15 K (kcal/mol): -1922.344328577
Atomization enthalpy at 298.15 K (kcal/mol): -1933.606860109
Atomization free energy at 298.15 K (kcal/mol): -1774.6814207331