Molecule SMILES: CCC1C(C)C2CC12C
Rotational constants A, B, C (GHz): 1.85258, 1.60221, 1.03728
Dipole moment mu (Debye): 0.2572
Isotropic polarizability alpha (Bohr^3): 92.62
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 1317.5342
Zero-point vibrational energy (Hartree): 0.228061
Internal energy at 0 K (Hartree): -352.343021
Internal energy at 298.15 K (Hartree): -352.33284
Enthalpy at 298.15 K (Hartree): -352.331896
Free energy at 298.15 K (Hartree): -352.377593
Heat capacity at 298.15 K (cal/mol K): 39.082
Atomization energy at 0 K (kcal/mol): -2332.8933468451
Atomization energy at 298.15 K (kcal/mol): -2348.7241438971
Atomization enthalpy at 298.15 K (kcal/mol): -2362.951027945
Atomization free energy at 298.15 K (kcal/mol): -2165.475828172