Molecule SMILES: CCC1C2CC1(O)C2
Rotational constants A, B, C (GHz): 3.44546, 1.54623, 1.32425
Dipole moment mu (Debye): 1.166
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3376
Electronic spatial extent r2 (Bohr^2): 1028.7554
Zero-point vibrational energy (Hartree): 0.177151
Internal energy at 0 K (Hartree): -348.959701
Internal energy at 298.15 K (Hartree): -348.951621
Enthalpy at 298.15 K (Hartree): -348.950677
Free energy at 298.15 K (Hartree): -348.992118
Heat capacity at 298.15 K (cal/mol K): 31.378
Atomization energy at 0 K (kcal/mol): -1860.214034978
Atomization energy at 298.15 K (kcal/mol): -1872.9192097011
Atomization enthalpy at 298.15 K (kcal/mol): -1884.181741233
Atomization free energy at 298.15 K (kcal/mol): -1727.0572526871