Molecule SMILES: CC(C)CCC1CCC1
Rotational constants A, B, C (GHz): 4.00144, 0.61483, 0.59849
Dipole moment mu (Debye): 0.1221
Isotropic polarizability alpha (Bohr^3): 97.1
HOMO energy (Hartree): -0.2804
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3653
Electronic spatial extent r2 (Bohr^2): 2058.7985
Zero-point vibrational energy (Hartree): 0.251602
Internal energy at 0 K (Hartree): -353.561493
Internal energy at 298.15 K (Hartree): -353.550651
Enthalpy at 298.15 K (Hartree): -353.549707
Free energy at 298.15 K (Hartree): -353.598288
Heat capacity at 298.15 K (cal/mol K): 40.371
Atomization energy at 0 K (kcal/mol): -2469.643873179
Atomization energy at 298.15 K (kcal/mol): -2486.8369922701
Atomization enthalpy at 298.15 K (kcal/mol): -2502.249868328
Atomization free energy at 298.15 K (kcal/mol): -2290.2503452411