Molecule SMILES: CC12CC(C=C1)C1CC21
Rotational constants A, B, C (GHz): 2.52168, 1.93505, 1.63972
Dipole moment mu (Debye): 0.1793
Isotropic polarizability alpha (Bohr^3): 85.21
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 958.8847
Zero-point vibrational energy (Hartree): 0.185085
Internal energy at 0 K (Hartree): -349.942666
Internal energy at 298.15 K (Hartree): -349.935547
Enthalpy at 298.15 K (Hartree): -349.934603
Free energy at 298.15 K (Hartree): -349.973404
Heat capacity at 298.15 K (cal/mol K): 31.074
Atomization energy at 0 K (kcal/mol): -2082.352220978
Atomization energy at 298.15 K (kcal/mol): -2096.5502396121
Atomization enthalpy at 298.15 K (kcal/mol): -2108.40513964
Atomization free energy at 298.15 K (kcal/mol): -1939.2707563431