Molecule SMILES: C1CC2CC1C=CC=C2
Rotational constants A, B, C (GHz): 2.39945, 1.94119, 1.44917
Dipole moment mu (Debye): 0.5652
Isotropic polarizability alpha (Bohr^3): 88.76
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.1863
Electronic spatial extent r2 (Bohr^2): 1002.3552
Zero-point vibrational energy (Hartree): 0.187488
Internal energy at 0 K (Hartree): -349.982853
Internal energy at 298.15 K (Hartree): -349.975682
Enthalpy at 298.15 K (Hartree): -349.974738
Free energy at 298.15 K (Hartree): -350.01423
Heat capacity at 298.15 K (cal/mol K): 29.92
Atomization energy at 0 K (kcal/mol): -2107.569925161
Atomization energy at 298.15 K (kcal/mol): -2121.7353133271
Atomization enthalpy at 298.15 K (kcal/mol): -2133.590213355
Atomization free energy at 298.15 K (kcal/mol): -1964.8894387771