Molecule SMILES: CC12CC3C1CCC23
Rotational constants A, B, C (GHz): 3.12815, 2.34013, 1.93213
Dipole moment mu (Debye): 0.2163
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2748
LUMO energy (Hartree): 0.0914
HOMO-LUMO gap (Hartree): 0.3662
Electronic spatial extent r2 (Bohr^2): 821.3929
Zero-point vibrational energy (Hartree): 0.179413
Internal energy at 0 K (Hartree): -311.84728
Internal energy at 298.15 K (Hartree): -311.840487
Enthalpy at 298.15 K (Hartree): -311.839543
Free energy at 298.15 K (Hartree): -311.877724
Heat capacity at 298.15 K (cal/mol K): 27.996
Atomization energy at 0 K (kcal/mol): -1926.344698452
Atomization energy at 298.15 K (kcal/mol): -1939.8581047671
Atomization enthalpy at 298.15 K (kcal/mol): -1951.120636299
Atomization free energy at 298.15 K (kcal/mol): -1792.205864576