Molecule SMILES: C#CC12C3CN=C1OC23
Rotational constants A, B, C (GHz): 3.2063, 1.55354, 1.36958
Dipole moment mu (Debye): 3.3129
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): -0.0679
HOMO-LUMO gap (Hartree): 0.1571
Electronic spatial extent r2 (Bohr^2): 948.7303
Zero-point vibrational energy (Hartree): 0.098757
Internal energy at 0 K (Hartree): -399.370082
Internal energy at 298.15 K (Hartree): -399.362965
Enthalpy at 298.15 K (Hartree): -399.362021
Free energy at 298.15 K (Hartree): -399.401418
Heat capacity at 298.15 K (cal/mol K): 28.127
Atomization energy at 0 K (kcal/mol): -1438.7984433571
Atomization energy at 298.15 K (kcal/mol): -1446.776592783
Atomization enthalpy at 298.15 K (kcal/mol): -1454.480520776
Atomization free energy at 298.15 K (kcal/mol): -1342.326464715