Molecule SMILES: CC(OC1CC1)C1CC1
Rotational constants A, B, C (GHz): 2.98942, 1.00916, 0.85028
Dipole moment mu (Debye): 1.0829
Isotropic polarizability alpha (Bohr^3): 86.46
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 1467.4367
Zero-point vibrational energy (Hartree): 0.204339
Internal energy at 0 K (Hartree): -388.255362
Internal energy at 298.15 K (Hartree): -388.245584
Enthalpy at 298.15 K (Hartree): -388.24464
Free energy at 298.15 K (Hartree): -388.290721
Heat capacity at 298.15 K (cal/mol K): 36.857
Atomization energy at 0 K (kcal/mol): -2141.553302565
Atomization energy at 298.15 K (kcal/mol): -2155.859252747
Atomization enthalpy at 298.15 K (kcal/mol): -2168.900144785
Atomization free energy at 298.15 K (kcal/mol): -1987.744571575