Molecule SMILES: CC#CC1NC(=N)C1O
Rotational constants A, B, C (GHz): 2.9026, 0.97047, 0.89698
Dipole moment mu (Debye): 4.1663
Isotropic polarizability alpha (Bohr^3): 79.74
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1386.0889
Zero-point vibrational energy (Hartree): 0.134595
Internal energy at 0 K (Hartree): -417.968215
Internal energy at 298.15 K (Hartree): -417.958502
Enthalpy at 298.15 K (Hartree): -417.957558
Free energy at 298.15 K (Hartree): -418.004308
Heat capacity at 298.15 K (cal/mol K): 34.062
Atomization energy at 0 K (kcal/mol): -1664.842872882
Atomization energy at 298.15 K (kcal/mol): -1673.8570396671
Atomization enthalpy at 298.15 K (kcal/mol): -1683.3399556751
Atomization free energy at 298.15 K (kcal/mol): -1550.991404976