Molecule SMILES: CC12CCC(CC1)C2
Rotational constants A, B, C (GHz): 3.10671, 2.1314, 1.80176
Dipole moment mu (Debye): 0.0484
Isotropic polarizability alpha (Bohr^3): 80.19
HOMO energy (Hartree): -0.2809
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3561
Electronic spatial extent r2 (Bohr^2): 879.6198
Zero-point vibrational energy (Hartree): 0.203923
Internal energy at 0 K (Hartree): -313.105903
Internal energy at 298.15 K (Hartree): -313.098735
Enthalpy at 298.15 K (Hartree): -313.097791
Free energy at 298.15 K (Hartree): -313.13663
Heat capacity at 298.15 K (cal/mol K): 29.978
Atomization energy at 0 K (kcal/mol): -2088.290338645
Atomization energy at 298.15 K (kcal/mol): -2103.345534573
Atomization enthalpy at 298.15 K (kcal/mol): -2115.794058115
Atomization free energy at 298.15 K (kcal/mol): -1940.9581280441