Molecule SMILES: OCCC12CC(C1)CC2
Rotational constants A, B, C (GHz): 3.84174, 0.91968, 0.87838
Dipole moment mu (Debye): 1.3192
Isotropic polarizability alpha (Bohr^3): 85.3
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3425
Electronic spatial extent r2 (Bohr^2): 1430.1045
Zero-point vibrational energy (Hartree): 0.207625
Internal energy at 0 K (Hartree): -388.281615
Internal energy at 298.15 K (Hartree): -388.272824
Enthalpy at 298.15 K (Hartree): -388.27188
Free energy at 298.15 K (Hartree): -388.315364
Heat capacity at 298.15 K (cal/mol K): 34.395
Atomization energy at 0 K (kcal/mol): -2158.027296342
Atomization energy at 298.15 K (kcal/mol): -2172.952597907
Atomization enthalpy at 298.15 K (kcal/mol): -2185.993489945
Atomization free energy at 298.15 K (kcal/mol): -2003.208275862