Molecule SMILES: OC1C2CC3C2C=CC13
Rotational constants A, B, C (GHz): 2.891, 1.92373, 1.53673
Dipole moment mu (Debye): 1.1864
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 916.2331
Zero-point vibrational energy (Hartree): 0.162897
Internal energy at 0 K (Hartree): -385.873338
Internal energy at 298.15 K (Hartree): -385.866802
Enthalpy at 298.15 K (Hartree): -385.865858
Free energy at 298.15 K (Hartree): -385.903701
Heat capacity at 298.15 K (cal/mol K): 28.45
Atomization energy at 0 K (kcal/mol): -1902.515044177
Atomization energy at 298.15 K (kcal/mol): -1915.301167561
Atomization enthalpy at 298.15 K (kcal/mol): -1925.970075579
Atomization free energy at 298.15 K (kcal/mol): -1772.313201767