Molecule SMILES: CC12CCC1(C)CC2
Rotational constants A, B, C (GHz): 2.40189, 2.0444, 1.99088
Dipole moment mu (Debye): 0.1261
Isotropic polarizability alpha (Bohr^3): 81.29
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3308
Electronic spatial extent r2 (Bohr^2): 915.556
Zero-point vibrational energy (Hartree): 0.199869
Internal energy at 0 K (Hartree): -313.060386
Internal energy at 298.15 K (Hartree): -313.051848
Enthalpy at 298.15 K (Hartree): -313.050903
Free energy at 298.15 K (Hartree): -313.093594
Heat capacity at 298.15 K (cal/mol K): 33.177
Atomization energy at 0 K (kcal/mol): -2059.728011492
Atomization energy at 298.15 K (kcal/mol): -2073.9235200901
Atomization enthalpy at 298.15 K (kcal/mol): -2086.371416123
Atomization free energy at 298.15 K (kcal/mol): -1913.95265072