Molecule SMILES: C#CC12OC3C4C1N4C23
Rotational constants A, B, C (GHz): 4.06263, 1.60897, 1.41021
Dipole moment mu (Debye): 0.1204
Isotropic polarizability alpha (Bohr^3): 70.18
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 895.4941
Zero-point vibrational energy (Hartree): 0.100822
Internal energy at 0 K (Hartree): -399.407769
Internal energy at 298.15 K (Hartree): -399.401468
Enthalpy at 298.15 K (Hartree): -399.400524
Free energy at 298.15 K (Hartree): -399.438316
Heat capacity at 298.15 K (cal/mol K): 25.782
Atomization energy at 0 K (kcal/mol): -1462.44737504
Atomization energy at 298.15 K (kcal/mol): -1470.9375718101
Atomization enthalpy at 298.15 K (kcal/mol): -1478.641499803
Atomization free energy at 298.15 K (kcal/mol): -1365.480291797