Molecule SMILES: C1CC2=CC=CC=CC12
Rotational constants A, B, C (GHz): 3.07834, 1.57834, 1.10076
Dipole moment mu (Debye): 0.6698
Isotropic polarizability alpha (Bohr^3): 92.24
HOMO energy (Hartree): -0.2013
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.1686
Electronic spatial extent r2 (Bohr^2): 1109.3338
Zero-point vibrational energy (Hartree): 0.16182
Internal energy at 0 K (Hartree): -348.763534
Internal energy at 298.15 K (Hartree): -348.7562
Enthalpy at 298.15 K (Hartree): -348.755256
Free energy at 298.15 K (Hartree): -348.795323
Heat capacity at 298.15 K (cal/mol K): 29.634
Atomization energy at 0 K (kcal/mol): -1970.287898704
Atomization energy at 298.15 K (kcal/mol): -1982.5738974151
Atomization enthalpy at 298.15 K (kcal/mol): -1993.242805433
Atomization free energy at 298.15 K (kcal/mol): -1841.2369078001