Molecule SMILES: CCC1C(CC)C1(C)C
Rotational constants A, B, C (GHz): 1.65099, 1.26077, 0.90867
Dipole moment mu (Debye): 0.1123
Isotropic polarizability alpha (Bohr^3): 97.22
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3272
Electronic spatial extent r2 (Bohr^2): 1534.1386
Zero-point vibrational energy (Hartree): 0.249694
Internal energy at 0 K (Hartree): -353.56249
Internal energy at 298.15 K (Hartree): -353.55076
Enthalpy at 298.15 K (Hartree): -353.549815
Free energy at 298.15 K (Hartree): -353.599226
Heat capacity at 298.15 K (cal/mol K): 43.304
Atomization energy at 0 K (kcal/mol): -2470.2694996521
Atomization energy at 298.15 K (kcal/mol): -2486.9053907511
Atomization enthalpy at 298.15 K (kcal/mol): -2502.3176393
Atomization free energy at 298.15 K (kcal/mol): -2290.838948683