Molecule SMILES: CCC1C2CC1C(C)C2
Rotational constants A, B, C (GHz): 2.79016, 1.13326, 1.04212
Dipole moment mu (Debye): 0.0856
Isotropic polarizability alpha (Bohr^3): 92.39
HOMO energy (Hartree): -0.2777
LUMO energy (Hartree): 0.0914
HOMO-LUMO gap (Hartree): 0.3692
Electronic spatial extent r2 (Bohr^2): 1355.1016
Zero-point vibrational energy (Hartree): 0.230905
Internal energy at 0 K (Hartree): -352.356875
Internal energy at 298.15 K (Hartree): -352.347847
Enthalpy at 298.15 K (Hartree): -352.346903
Free energy at 298.15 K (Hartree): -352.390295
Heat capacity at 298.15 K (cal/mol K): 36.052
Atomization energy at 0 K (kcal/mol): -2341.586856531
Atomization energy at 298.15 K (kcal/mol): -2358.1411714601
Atomization enthalpy at 298.15 K (kcal/mol): -2372.368055508
Atomization free energy at 298.15 K (kcal/mol): -2173.44644749