Molecule SMILES: C1CC(O1)C1CC=CC1
Rotational constants A, B, C (GHz): 3.90451, 1.08186, 0.93025
Dipole moment mu (Debye): 1.5573
Isotropic polarizability alpha (Bohr^3): 83.11
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1306.5653
Zero-point vibrational energy (Hartree): 0.18417
Internal energy at 0 K (Hartree): -387.084319
Internal energy at 298.15 K (Hartree): -387.075987
Enthalpy at 298.15 K (Hartree): -387.075043
Free energy at 298.15 K (Hartree): -387.118253
Heat capacity at 298.15 K (cal/mol K): 31.328
Atomization energy at 0 K (kcal/mol): -2034.564900592
Atomization energy at 298.15 K (kcal/mol): -2048.0011233
Atomization enthalpy at 298.15 K (kcal/mol): -2059.856023328
Atomization free energy at 298.15 K (kcal/mol): -1893.232931049