Molecule SMILES: CC1(CC=CC=CC1)C
Rotational constants A, B, C (GHz): 2.47806, 1.46687, 1.17288
Dipole moment mu (Debye): 0.5228
Isotropic polarizability alpha (Bohr^3): 93.57
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.1896
Electronic spatial extent r2 (Bohr^2): 1186.4595
Zero-point vibrational energy (Hartree): 0.206565
Internal energy at 0 K (Hartree): -351.178169
Internal energy at 298.15 K (Hartree): -351.169003
Enthalpy at 298.15 K (Hartree): -351.168059
Free energy at 298.15 K (Hartree): -351.211755
Heat capacity at 298.15 K (cal/mol K): 36.239
Atomization energy at 0 K (kcal/mol): -2229.7898530911
Atomization energy at 298.15 K (kcal/mol): -2244.4804662901
Atomization enthalpy at 298.15 K (kcal/mol): -2257.521358328
Atomization free energy at 298.15 K (kcal/mol): -2075.124572316