Molecule SMILES: CC(C)C1CCCC1C
Rotational constants A, B, C (GHz): 2.01169, 1.3413, 1.09635
Dipole moment mu (Debye): 0.1559
Isotropic polarizability alpha (Bohr^3): 94.35
HOMO energy (Hartree): -0.2882
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.3569
Electronic spatial extent r2 (Bohr^2): 1344.9017
Zero-point vibrational energy (Hartree): 0.253006
Internal energy at 0 K (Hartree): -353.581871
Internal energy at 298.15 K (Hartree): -353.571434
Enthalpy at 298.15 K (Hartree): -353.57049
Free energy at 298.15 K (Hartree): -353.616927
Heat capacity at 298.15 K (cal/mol K): 40.135
Atomization energy at 0 K (kcal/mol): -2482.431251581
Atomization energy at 298.15 K (kcal/mol): -2499.8785118171
Atomization enthalpy at 298.15 K (kcal/mol): -2515.291387875
Atomization free energy at 298.15 K (kcal/mol): -2301.946485492