Molecule SMILES: CC(C)C1(O)CC1C
Rotational constants A, B, C (GHz): 2.64204, 1.6161, 1.38634
Dipole moment mu (Debye): 1.235
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 1066.068
Zero-point vibrational energy (Hartree): 0.197725
Internal energy at 0 K (Hartree): -350.201615
Internal energy at 298.15 K (Hartree): -350.191788
Enthalpy at 298.15 K (Hartree): -350.190844
Free energy at 298.15 K (Hartree): -350.235301
Heat capacity at 298.15 K (cal/mol K): 37.149
Atomization energy at 0 K (kcal/mol): -2011.67462729
Atomization energy at 298.15 K (kcal/mol): -2025.060649278
Atomization enthalpy at 298.15 K (kcal/mol): -2037.50917282
Atomization free energy at 298.15 K (kcal/mol): -1865.943192148