Molecule SMILES: O=CCC12CC(C1)C2
Rotational constants A, B, C (GHz): 4.8735, 1.26316, 1.23529
Dipole moment mu (Debye): 2.6635
Isotropic polarizability alpha (Bohr^3): 73.04
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1035.6673
Zero-point vibrational energy (Hartree): 0.153766
Internal energy at 0 K (Hartree): -347.765305
Internal energy at 298.15 K (Hartree): -347.75788
Enthalpy at 298.15 K (Hartree): -347.756935
Free energy at 298.15 K (Hartree): -347.798003
Heat capacity at 298.15 K (cal/mol K): 27.803
Atomization energy at 0 K (kcal/mol): -1738.571415328
Atomization energy at 298.15 K (kcal/mol): -1749.910502958
Atomization enthalpy at 298.15 K (kcal/mol): -1759.986414971
Atomization free energy at 298.15 K (kcal/mol): -1618.9619248381