Molecule SMILES: O=C1C2CC2C11CC1
Rotational constants A, B, C (GHz): 3.1156, 2.28607, 1.59361
Dipole moment mu (Debye): 3.2303
Isotropic polarizability alpha (Bohr^3): 70.06
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 828.7825
Zero-point vibrational energy (Hartree): 0.130803
Internal energy at 0 K (Hartree): -346.580429
Internal energy at 298.15 K (Hartree): -346.573599
Enthalpy at 298.15 K (Hartree): -346.572655
Free energy at 298.15 K (Hartree): -346.611304
Heat capacity at 298.15 K (cal/mol K): 26.585
Atomization energy at 0 K (kcal/mol): -1622.902681358
Atomization energy at 298.15 K (kcal/mol): -1632.8380313551
Atomization enthalpy at 298.15 K (kcal/mol): -1641.728578867
Atomization free energy at 298.15 K (kcal/mol): -1515.5202037331