Molecule SMILES: C1OC1C1CC2CC1C2
Rotational constants A, B, C (GHz): 3.9591, 1.10399, 1.03747
Dipole moment mu (Debye): 1.7915
Isotropic polarizability alpha (Bohr^3): 82.18
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0896
HOMO-LUMO gap (Hartree): 0.3498
Electronic spatial extent r2 (Bohr^2): 1234.4692
Zero-point vibrational energy (Hartree): 0.18515
Internal energy at 0 K (Hartree): -387.057162
Internal energy at 298.15 K (Hartree): -387.049657
Enthalpy at 298.15 K (Hartree): -387.048713
Free energy at 298.15 K (Hartree): -387.089516
Heat capacity at 298.15 K (cal/mol K): 30.207
Atomization energy at 0 K (kcal/mol): -2017.5236386791
Atomization energy at 298.15 K (kcal/mol): -2031.4788113301
Atomization enthalpy at 298.15 K (kcal/mol): -2043.333711358
Atomization free energy at 298.15 K (kcal/mol): -1875.2002049161