Molecule SMILES: CC1CC(CO1)C1CC1
Rotational constants A, B, C (GHz): 4.12699, 0.8868, 0.77992
Dipole moment mu (Debye): 1.3953
Isotropic polarizability alpha (Bohr^3): 86.07
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0865
HOMO-LUMO gap (Hartree): 0.3299
Electronic spatial extent r2 (Bohr^2): 1542.9529
Zero-point vibrational energy (Hartree): 0.206691
Internal energy at 0 K (Hartree): -388.290665
Internal energy at 298.15 K (Hartree): -388.281451
Enthalpy at 298.15 K (Hartree): -388.280507
Free energy at 298.15 K (Hartree): -388.32617
Heat capacity at 298.15 K (cal/mol K): 34.848
Atomization energy at 0 K (kcal/mol): -2163.706252792
Atomization energy at 298.15 K (kcal/mol): -2178.3661180501
Atomization enthalpy at 298.15 K (kcal/mol): -2191.407010088
Atomization free energy at 298.15 K (kcal/mol): -2009.989138116