Molecule SMILES: C#CC12NC3COC1C23
Rotational constants A, B, C (GHz): 4.27417, 1.34281, 1.21767
Dipole moment mu (Debye): 2.6299
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 1024.0562
Zero-point vibrational energy (Hartree): 0.125144
Internal energy at 0 K (Hartree): -400.655461
Internal energy at 298.15 K (Hartree): -400.648425
Enthalpy at 298.15 K (Hartree): -400.647481
Free energy at 298.15 K (Hartree): -400.686713
Heat capacity at 298.15 K (cal/mol K): 28.418
Atomization energy at 0 K (kcal/mol): -1617.533714354
Atomization energy at 298.15 K (kcal/mol): -1627.339797497
Atomization enthalpy at 298.15 K (kcal/mol): -1636.2297175001
Atomization free energy at 298.15 K (kcal/mol): -1507.638063184