Molecule SMILES: N#CC(C1CO1)C1CO1
Rotational constants A, B, C (GHz): 2.47617, 1.31217, 0.94505
Dipole moment mu (Debye): 2.6864
Isotropic polarizability alpha (Bohr^3): 68.88
HOMO energy (Hartree): -0.2858
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1215.1968
Zero-point vibrational energy (Hartree): 0.123069
Internal energy at 0 K (Hartree): -437.84184
Internal energy at 298.15 K (Hartree): -437.833269
Enthalpy at 298.15 K (Hartree): -437.832324
Free energy at 298.15 K (Hartree): -437.876102
Heat capacity at 298.15 K (cal/mol K): 30.158
Atomization energy at 0 K (kcal/mol): -1597.812361502
Atomization energy at 298.15 K (kcal/mol): -1606.654590821
Atomization enthalpy at 298.15 K (kcal/mol): -1615.543883315
Atomization free energy at 298.15 K (kcal/mol): -1489.54948875