Molecule SMILES: C#CCN1CC12COC2
Rotational constants A, B, C (GHz): 3.04, 1.2374, 1.04272
Dipole moment mu (Debye): 1.8154
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1178.7485
Zero-point vibrational energy (Hartree): 0.1459
Internal energy at 0 K (Hartree): -401.848259
Internal energy at 298.15 K (Hartree): -401.839513
Enthalpy at 298.15 K (Hartree): -401.838569
Free energy at 298.15 K (Hartree): -401.881948
Heat capacity at 298.15 K (cal/mol K): 32.45
Atomization energy at 0 K (kcal/mol): -1738.173574622
Atomization energy at 298.15 K (kcal/mol): -1748.6837228631
Atomization enthalpy at 298.15 K (kcal/mol): -1758.759634876
Atomization free energy at 298.15 K (kcal/mol): -1616.4362011131