Molecule SMILES: OC1C2CC1C=CC=C2
Rotational constants A, B, C (GHz): 2.84848, 1.6024, 1.31279
Dipole moment mu (Debye): 1.139
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.2074
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.1765
Electronic spatial extent r2 (Bohr^2): 1024.6198
Zero-point vibrational energy (Hartree): 0.162085
Internal energy at 0 K (Hartree): -385.882316
Internal energy at 298.15 K (Hartree): -385.874926
Enthalpy at 298.15 K (Hartree): -385.873981
Free energy at 298.15 K (Hartree): -385.913626
Heat capacity at 298.15 K (cal/mol K): 30.422
Atomization energy at 0 K (kcal/mol): -1908.1488199791
Atomization energy at 298.15 K (kcal/mol): -1920.3990506771
Atomization enthalpy at 298.15 K (kcal/mol): -1931.067331186
Atomization free energy at 298.15 K (kcal/mol): -1778.5412285921