Molecule SMILES: CC1=CC=CC2CC1C2
Rotational constants A, B, C (GHz): 2.62097, 1.69286, 1.23174
Dipole moment mu (Debye): 0.7124
Isotropic polarizability alpha (Bohr^3): 91.2
HOMO energy (Hartree): -0.1991
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.1775
Electronic spatial extent r2 (Bohr^2): 1094.0126
Zero-point vibrational energy (Hartree): 0.185506
Internal energy at 0 K (Hartree): -349.962641
Internal energy at 298.15 K (Hartree): -349.954937
Enthalpy at 298.15 K (Hartree): -349.953993
Free energy at 298.15 K (Hartree): -349.994328
Heat capacity at 298.15 K (cal/mol K): 31.668
Atomization energy at 0 K (kcal/mol): -2094.8867132531
Atomization energy at 298.15 K (kcal/mol): -2108.717639122
Atomization enthalpy at 298.15 K (kcal/mol): -2120.57253915
Atomization free energy at 298.15 K (kcal/mol): -1952.4007546591