Molecule SMILES: O=CCC1CC2CC12
Rotational constants A, B, C (GHz): 5.11819, 1.17155, 1.11663
Dipole moment mu (Debye): 2.9214
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1099.8082
Zero-point vibrational energy (Hartree): 0.153467
Internal energy at 0 K (Hartree): -347.782003
Internal energy at 298.15 K (Hartree): -347.774291
Enthalpy at 298.15 K (Hartree): -347.773346
Free energy at 298.15 K (Hartree): -347.815023
Heat capacity at 298.15 K (cal/mol K): 28.456
Atomization energy at 0 K (kcal/mol): -1749.04956061
Atomization energy at 298.15 K (kcal/mol): -1760.2085531571
Atomization enthalpy at 298.15 K (kcal/mol): -1770.28446517
Atomization free energy at 298.15 K (kcal/mol): -1629.6421280181