Molecule SMILES: CC1C(C)=CC2CC12C
Rotational constants A, B, C (GHz): 2.49198, 1.48224, 1.14919
Dipole moment mu (Debye): 0.3021
Isotropic polarizability alpha (Bohr^3): 91.52
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1205.4865
Zero-point vibrational energy (Hartree): 0.205238
Internal energy at 0 K (Hartree): -351.171957
Internal energy at 298.15 K (Hartree): -351.162562
Enthalpy at 298.15 K (Hartree): -351.161618
Free energy at 298.15 K (Hartree): -351.205257
Heat capacity at 298.15 K (cal/mol K): 36.911
Atomization energy at 0 K (kcal/mol): -2225.8917671831
Atomization energy at 298.15 K (kcal/mol): -2240.4386808211
Atomization enthalpy at 298.15 K (kcal/mol): -2253.479572859
Atomization free energy at 298.15 K (kcal/mol): -2071.0470188341