Molecule SMILES: O=CC1CC=CC=CC1
Rotational constants A, B, C (GHz): 3.05892, 1.14947, 0.90014
Dipole moment mu (Debye): 2.4565
Isotropic polarizability alpha (Bohr^3): 85.83
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.1904
Electronic spatial extent r2 (Bohr^2): 1290.2717
Zero-point vibrational energy (Hartree): 0.159865
Internal energy at 0 K (Hartree): -385.912227
Internal energy at 298.15 K (Hartree): -385.903604
Enthalpy at 298.15 K (Hartree): -385.902659
Free energy at 298.15 K (Hartree): -385.947631
Heat capacity at 298.15 K (cal/mol K): 31.518
Atomization energy at 0 K (kcal/mol): -1926.918241678
Atomization energy at 298.15 K (kcal/mol): -1938.394753779
Atomization enthalpy at 298.15 K (kcal/mol): -1949.063034288
Atomization free energy at 298.15 K (kcal/mol): -1799.8796721371