Molecule SMILES: CCC1CC2(C)CC1C2
Rotational constants A, B, C (GHz): 3.18321, 1.09967, 0.98499
Dipole moment mu (Debye): 0.058
Isotropic polarizability alpha (Bohr^3): 92.75
HOMO energy (Hartree): -0.2846
LUMO energy (Hartree): 0.0863
HOMO-LUMO gap (Hartree): 0.3709
Electronic spatial extent r2 (Bohr^2): 1375.6225
Zero-point vibrational energy (Hartree): 0.230404
Internal energy at 0 K (Hartree): -352.363924
Internal energy at 298.15 K (Hartree): -352.35485
Enthalpy at 298.15 K (Hartree): -352.353906
Free energy at 298.15 K (Hartree): -352.397233
Heat capacity at 298.15 K (cal/mol K): 36.472
Atomization energy at 0 K (kcal/mol): -2346.010167472
Atomization energy at 298.15 K (kcal/mol): -2362.5356169871
Atomization enthalpy at 298.15 K (kcal/mol): -2376.762501035
Atomization free energy at 298.15 K (kcal/mol): -2177.8001049321