Molecule SMILES: C#CC12NC3C1COC23
Rotational constants A, B, C (GHz): 2.85303, 1.69739, 1.35944
Dipole moment mu (Debye): 0.3849
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 962.0059
Zero-point vibrational energy (Hartree): 0.125335
Internal energy at 0 K (Hartree): -400.643819
Internal energy at 298.15 K (Hartree): -400.636901
Enthalpy at 298.15 K (Hartree): -400.635957
Free energy at 298.15 K (Hartree): -400.675037
Heat capacity at 298.15 K (cal/mol K): 27.924
Atomization energy at 0 K (kcal/mol): -1610.228254576
Atomization energy at 298.15 K (kcal/mol): -1620.1083837811
Atomization enthalpy at 298.15 K (kcal/mol): -1628.998303784
Atomization free energy at 298.15 K (kcal/mol): -1500.3112681