Molecule SMILES: C#CCOc1cnco1
Rotational constants A, B, C (GHz): 7.59772, 0.79786, 0.73877
Dipole moment mu (Debye): 2.5075
Isotropic polarizability alpha (Bohr^3): 70.95
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1440.6982
Zero-point vibrational energy (Hartree): 0.099948
Internal energy at 0 K (Hartree): -436.658016
Internal energy at 298.15 K (Hartree): -436.649903
Enthalpy at 298.15 K (Hartree): -436.648959
Free energy at 298.15 K (Hartree): -436.692369
Heat capacity at 298.15 K (cal/mol K): 28.533
Atomization energy at 0 K (kcal/mol): -1482.803767
Atomization energy at 298.15 K (kcal/mol): -1490.156289953
Atomization enthalpy at 298.15 K (kcal/mol): -1497.860217946
Atomization free energy at 298.15 K (kcal/mol): -1387.968959339