Molecule SMILES: CC1CC(O)C11CCC1
Rotational constants A, B, C (GHz): 1.96985, 1.65845, 1.12776
Dipole moment mu (Debye): 1.4578
Isotropic polarizability alpha (Bohr^3): 85.15
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1207.1367
Zero-point vibrational energy (Hartree): 0.205611
Internal energy at 0 K (Hartree): -388.273781
Internal energy at 298.15 K (Hartree): -388.264482
Enthalpy at 298.15 K (Hartree): -388.263537
Free energy at 298.15 K (Hartree): -388.307471
Heat capacity at 298.15 K (cal/mol K): 36.328
Atomization energy at 0 K (kcal/mol): -2153.111390836
Atomization energy at 298.15 K (kcal/mol): -2167.717917829
Atomization enthalpy at 298.15 K (kcal/mol): -2180.758182358
Atomization free energy at 298.15 K (kcal/mol): -1998.2553473251