Molecule SMILES: C#CC12C3COC1CN23
Rotational constants A, B, C (GHz): 3.28297, 1.45318, 1.3879
Dipole moment mu (Debye): 0.5093
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 983.1535
Zero-point vibrational energy (Hartree): 0.125156
Internal energy at 0 K (Hartree): -400.663162
Internal energy at 298.15 K (Hartree): -400.656132
Enthalpy at 298.15 K (Hartree): -400.655187
Free energy at 298.15 K (Hartree): -400.694436
Heat capacity at 298.15 K (cal/mol K): 28.179
Atomization energy at 0 K (kcal/mol): -1622.3661611631
Atomization energy at 298.15 K (kcal/mol): -1632.1760093601
Atomization enthalpy at 298.15 K (kcal/mol): -1641.065301854
Atomization free energy at 298.15 K (kcal/mol): -1512.4843151911