Molecule SMILES: C#CC12C3OC1C1C3N21
Rotational constants A, B, C (GHz): 3.5923, 1.66849, 1.45548
Dipole moment mu (Debye): 0.2926
Isotropic polarizability alpha (Bohr^3): 71.14
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 889.5072
Zero-point vibrational energy (Hartree): 0.10104
Internal energy at 0 K (Hartree): -399.410588
Internal energy at 298.15 K (Hartree): -399.404272
Enthalpy at 298.15 K (Hartree): -399.403327
Free energy at 298.15 K (Hartree): -399.441192
Heat capacity at 298.15 K (cal/mol K): 25.729
Atomization energy at 0 K (kcal/mol): -1464.2163229111
Atomization energy at 298.15 K (kcal/mol): -1472.697107046
Atomization enthalpy at 298.15 K (kcal/mol): -1480.40040753
Atomization free energy at 298.15 K (kcal/mol): -1367.285007681