Molecule SMILES: OC1C2C3CC1COC23
Rotational constants A, B, C (GHz): 2.78032, 1.75518, 1.57502
Dipole moment mu (Debye): 1.5289
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 932.9189
Zero-point vibrational energy (Hartree): 0.162541
Internal energy at 0 K (Hartree): -423.023254
Internal energy at 298.15 K (Hartree): -423.016222
Enthalpy at 298.15 K (Hartree): -423.015278
Free energy at 298.15 K (Hartree): -423.054428
Heat capacity at 298.15 K (cal/mol K): 28.917
Atomization energy at 0 K (kcal/mol): -1859.9128306581
Atomization energy at 298.15 K (kcal/mol): -1872.3870820691
Atomization enthalpy at 298.15 K (kcal/mol): -1883.055990087
Atomization free energy at 298.15 K (kcal/mol): -1729.963874375