Molecule SMILES: CC(C)C1(CC1)CO
Rotational constants A, B, C (GHz): 2.38723, 1.68818, 1.37827
Dipole moment mu (Debye): 1.283
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3355
Electronic spatial extent r2 (Bohr^2): 1065.3301
Zero-point vibrational energy (Hartree): 0.198783
Internal energy at 0 K (Hartree): -350.191466
Internal energy at 298.15 K (Hartree): -350.181844
Enthalpy at 298.15 K (Hartree): -350.1809
Free energy at 298.15 K (Hartree): -350.225415
Heat capacity at 298.15 K (cal/mol K): 36.152
Atomization energy at 0 K (kcal/mol): -2005.306038449
Atomization energy at 298.15 K (kcal/mol): -2018.8206997821
Atomization enthalpy at 298.15 K (kcal/mol): -2031.269223324
Atomization free energy at 298.15 K (kcal/mol): -1859.7396381741