Molecule SMILES: COC1(CC1C)C1CC1
Rotational constants A, B, C (GHz): 1.98587, 1.45413, 1.07943
Dipole moment mu (Debye): 1.0304
Isotropic polarizability alpha (Bohr^3): 86.12
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0905
HOMO-LUMO gap (Hartree): 0.33
Electronic spatial extent r2 (Bohr^2): 1280.8228
Zero-point vibrational energy (Hartree): 0.203983
Internal energy at 0 K (Hartree): -388.254191
Internal energy at 298.15 K (Hartree): -388.24408
Enthalpy at 298.15 K (Hartree): -388.243136
Free energy at 298.15 K (Hartree): -388.289373
Heat capacity at 298.15 K (cal/mol K): 37.741
Atomization energy at 0 K (kcal/mol): -2140.818489526
Atomization energy at 298.15 K (kcal/mol): -2154.915479211
Atomization enthalpy at 298.15 K (kcal/mol): -2167.956371249
Atomization free energy at 298.15 K (kcal/mol): -1986.898689443