Molecule SMILES: C#CC1OC2CC12C#N
Rotational constants A, B, C (GHz): 2.57524, 1.40998, 1.10393
Dipole moment mu (Debye): 2.8874
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 1087.133
Zero-point vibrational energy (Hartree): 0.099615
Internal energy at 0 K (Hartree): -399.47648
Internal energy at 298.15 K (Hartree): -399.468628
Enthalpy at 298.15 K (Hartree): -399.467684
Free energy at 298.15 K (Hartree): -399.509059
Heat capacity at 298.15 K (cal/mol K): 29.317
Atomization energy at 0 K (kcal/mol): -1505.564145939
Atomization energy at 298.15 K (kcal/mol): -1513.0810762501
Atomization enthalpy at 298.15 K (kcal/mol): -1520.785004243
Atomization free energy at 298.15 K (kcal/mol): -1409.872160984