Molecule SMILES: CC1CC2CC2(O)C1
Rotational constants A, B, C (GHz): 3.82864, 1.57316, 1.32731
Dipole moment mu (Debye): 1.5508
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1001.7681
Zero-point vibrational energy (Hartree): 0.177574
Internal energy at 0 K (Hartree): -349.005371
Internal energy at 298.15 K (Hartree): -348.997466
Enthalpy at 298.15 K (Hartree): -348.996521
Free energy at 298.15 K (Hartree): -349.037212
Heat capacity at 298.15 K (cal/mol K): 31.414
Atomization energy at 0 K (kcal/mol): -1888.8723710081
Atomization energy at 298.15 K (kcal/mol): -1901.687359806
Atomization enthalpy at 298.15 K (kcal/mol): -1912.949263829
Atomization free energy at 298.15 K (kcal/mol): -1755.3541435331