Molecule SMILES: CC12CCC(C)(CC1)C2
Rotational constants A, B, C (GHz): 2.78958, 1.40055, 1.3026
Dipole moment mu (Debye): 0.0056
Isotropic polarizability alpha (Bohr^3): 91.41
HOMO energy (Hartree): -0.2781
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3518
Electronic spatial extent r2 (Bohr^2): 1169.4717
Zero-point vibrational energy (Hartree): 0.231348
Internal energy at 0 K (Hartree): -352.398799
Internal energy at 298.15 K (Hartree): -352.390136
Enthalpy at 298.15 K (Hartree): -352.389192
Free energy at 298.15 K (Hartree): -352.43105
Heat capacity at 298.15 K (cal/mol K): 36.142
Atomization energy at 0 K (kcal/mol): -2367.894543847
Atomization energy at 298.15 K (kcal/mol): -2384.6778995611
Atomization enthalpy at 298.15 K (kcal/mol): -2398.904783609
Atomization free energy at 298.15 K (kcal/mol): -2199.0205767851