Molecule SMILES: CC12CCC1OCC2
Rotational constants A, B, C (GHz): 2.82676, 2.26184, 1.75843
Dipole moment mu (Debye): 1.4461
Isotropic polarizability alpha (Bohr^3): 73.44
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 862.9404
Zero-point vibrational energy (Hartree): 0.178595
Internal energy at 0 K (Hartree): -349.008744
Internal energy at 298.15 K (Hartree): -349.001316
Enthalpy at 298.15 K (Hartree): -349.000372
Free energy at 298.15 K (Hartree): -349.040211
Heat capacity at 298.15 K (cal/mol K): 29.37
Atomization energy at 0 K (kcal/mol): -1890.988958865
Atomization energy at 298.15 K (kcal/mol): -1904.103269456
Atomization enthalpy at 298.15 K (kcal/mol): -1915.365800988
Atomization free energy at 298.15 K (kcal/mol): -1757.2360430241