Molecule SMILES: C1CC2CC=CC2=C1
Rotational constants A, B, C (GHz): 4.34029, 1.97885, 1.43874
Dipole moment mu (Debye): 0.4217
Isotropic polarizability alpha (Bohr^3): 81.81
HOMO energy (Hartree): -0.2044
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.1943
Electronic spatial extent r2 (Bohr^2): 880.1211
Zero-point vibrational energy (Hartree): 0.157163
Internal energy at 0 K (Hartree): -310.696345
Internal energy at 298.15 K (Hartree): -310.690015
Enthalpy at 298.15 K (Hartree): -310.689071
Free energy at 298.15 K (Hartree): -310.726528
Heat capacity at 298.15 K (cal/mol K): 25.947
Atomization energy at 0 K (kcal/mol): -1831.974247451
Atomization energy at 298.15 K (kcal/mol): -1844.0010849451
Atomization enthalpy at 298.15 K (kcal/mol): -1854.077624467
Atomization free energy at 298.15 K (kcal/mol): -1711.042595498