Molecule SMILES: CC(C)CCC1CC1C
Rotational constants A, B, C (GHz): 3.48231, 0.63703, 0.58469
Dipole moment mu (Debye): 0.0978
Isotropic polarizability alpha (Bohr^3): 97.35
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.0863
HOMO-LUMO gap (Hartree): 0.3466
Electronic spatial extent r2 (Bohr^2): 2073.6723
Zero-point vibrational energy (Hartree): 0.250492
Internal energy at 0 K (Hartree): -353.560132
Internal energy at 298.15 K (Hartree): -353.548733
Enthalpy at 298.15 K (Hartree): -353.547789
Free energy at 298.15 K (Hartree): -353.597505
Heat capacity at 298.15 K (cal/mol K): 42.085
Atomization energy at 0 K (kcal/mol): -2468.7898334301
Atomization energy at 298.15 K (kcal/mol): -2485.6334300081
Atomization enthalpy at 298.15 K (kcal/mol): -2501.046306066
Atomization free energy at 298.15 K (kcal/mol): -2289.7590056941