Molecule SMILES: CCC1(CC1)CC(C)C
Rotational constants A, B, C (GHz): 2.07613, 1.08795, 0.93668
Dipole moment mu (Debye): 0.1819
Isotropic polarizability alpha (Bohr^3): 95.75
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.337
Electronic spatial extent r2 (Bohr^2): 1505.3437
Zero-point vibrational energy (Hartree): 0.250519
Internal energy at 0 K (Hartree): -353.55693
Internal energy at 298.15 K (Hartree): -353.545777
Enthalpy at 298.15 K (Hartree): -353.544833
Free energy at 298.15 K (Hartree): -353.592796
Heat capacity at 298.15 K (cal/mol K): 42.366
Atomization energy at 0 K (kcal/mol): -2466.7805496121
Atomization energy at 298.15 K (kcal/mol): -2483.7785134041
Atomization enthalpy at 298.15 K (kcal/mol): -2499.191389462
Atomization free energy at 298.15 K (kcal/mol): -2286.8040658131