Molecule SMILES: CC(C)C1(O)C(C)C1C
Rotational constants A, B, C (GHz): 1.91432, 1.30917, 1.16903
Dipole moment mu (Debye): 1.3424
Isotropic polarizability alpha (Bohr^3): 88.72
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 1313.7728
Zero-point vibrational energy (Hartree): 0.225742
Internal energy at 0 K (Hartree): -389.489381
Internal energy at 298.15 K (Hartree): -389.477953
Enthalpy at 298.15 K (Hartree): -389.477009
Free energy at 298.15 K (Hartree): -389.524981
Heat capacity at 298.15 K (cal/mol K): 42.79
Atomization energy at 0 K (kcal/mol): -2288.059711322
Atomization energy at 298.15 K (kcal/mol): -2303.1073771421
Atomization enthalpy at 298.15 K (kcal/mol): -2317.33426119
Atomization free energy at 298.15 K (kcal/mol): -2121.0312482291