Molecule SMILES: C#CCC1CCOC=N1
Rotational constants A, B, C (GHz): 4.22883, 0.963, 0.82898
Dipole moment mu (Debye): 2.5549
Isotropic polarizability alpha (Bohr^3): 79.12
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1364.9061
Zero-point vibrational energy (Hartree): 0.148124
Internal energy at 0 K (Hartree): -401.928993
Internal energy at 298.15 K (Hartree): -401.920528
Enthalpy at 298.15 K (Hartree): -401.919584
Free energy at 298.15 K (Hartree): -401.962517
Heat capacity at 298.15 K (cal/mol K): 31.702
Atomization energy at 0 K (kcal/mol): -1788.8348862281
Atomization energy at 298.15 K (kcal/mol): -1799.5213644981
Atomization enthalpy at 298.15 K (kcal/mol): -1809.597276511
Atomization free energy at 298.15 K (kcal/mol): -1666.9939737341