Molecule SMILES: C1C2CC3CC(O3)C12
Rotational constants A, B, C (GHz): 3.57453, 2.36873, 2.01591
Dipole moment mu (Debye): 1.5628
Isotropic polarizability alpha (Bohr^3): 69.23
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 753.9012
Zero-point vibrational energy (Hartree): 0.157517
Internal energy at 0 K (Hartree): -347.778005
Internal energy at 298.15 K (Hartree): -347.772105
Enthalpy at 298.15 K (Hartree): -347.771161
Free energy at 298.15 K (Hartree): -347.807565
Heat capacity at 298.15 K (cal/mol K): 25.206
Atomization energy at 0 K (kcal/mol): -1746.5407796281
Atomization energy at 298.15 K (kcal/mol): -1758.8368184831
Atomization enthalpy at 298.15 K (kcal/mol): -1768.913358005
Atomization free energy at 298.15 K (kcal/mol): -1624.9621658961