Molecule SMILES: CCC1C(C)C1(C)O
Rotational constants A, B, C (GHz): 2.68793, 1.41751, 1.23982
Dipole moment mu (Debye): 1.3739
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 1147.4417
Zero-point vibrational energy (Hartree): 0.197632
Internal energy at 0 K (Hartree): -350.200372
Internal energy at 298.15 K (Hartree): -350.1903
Enthalpy at 298.15 K (Hartree): -350.189355
Free energy at 298.15 K (Hartree): -350.234609
Heat capacity at 298.15 K (cal/mol K): 37.277
Atomization energy at 0 K (kcal/mol): -2010.8946336031
Atomization energy at 298.15 K (kcal/mol): -2024.126915886
Atomization enthalpy at 298.15 K (kcal/mol): -2036.574811919
Atomization free energy at 298.15 K (kcal/mol): -1865.50895592