Molecule SMILES: C1C2C3C1C1OC3CC21
Rotational constants A, B, C (GHz): 3.2312, 2.13942, 1.87622
Dipole moment mu (Debye): 1.4986
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0974
HOMO-LUMO gap (Hartree): 0.3391
Electronic spatial extent r2 (Bohr^2): 822.1519
Zero-point vibrational energy (Hartree): 0.164948
Internal energy at 0 K (Hartree): -385.885337
Internal energy at 298.15 K (Hartree): -385.879955
Enthalpy at 298.15 K (Hartree): -385.879011
Free energy at 298.15 K (Hartree): -385.914684
Heat capacity at 298.15 K (cal/mol K): 24.859
Atomization energy at 0 K (kcal/mol): -1910.044524668
Atomization energy at 298.15 K (kcal/mol): -1923.5547934381
Atomization enthalpy at 298.15 K (kcal/mol): -1934.223701456
Atomization free energy at 298.15 K (kcal/mol): -1779.2051331141