Molecule SMILES: CC1(CO1)C1(C)CCC1
Rotational constants A, B, C (GHz): 2.4901, 1.37907, 1.23212
Dipole moment mu (Debye): 1.6617
Isotropic polarizability alpha (Bohr^3): 84.46
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3405
Electronic spatial extent r2 (Bohr^2): 1181.7091
Zero-point vibrational energy (Hartree): 0.204338
Internal energy at 0 K (Hartree): -388.269932
Internal energy at 298.15 K (Hartree): -388.260361
Enthalpy at 298.15 K (Hartree): -388.259416
Free energy at 298.15 K (Hartree): -388.303876
Heat capacity at 298.15 K (cal/mol K): 37.067
Atomization energy at 0 K (kcal/mol): -2150.696108695
Atomization energy at 298.15 K (kcal/mol): -2165.13195324
Atomization enthalpy at 298.15 K (kcal/mol): -2178.172217769
Atomization free energy at 298.15 K (kcal/mol): -1995.99945247