Molecule SMILES: CC#CC1OC(=N)C1N
Rotational constants A, B, C (GHz): 3.18582, 0.93699, 0.84237
Dipole moment mu (Debye): 2.2875
Isotropic polarizability alpha (Bohr^3): 79.75
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1428.8694
Zero-point vibrational energy (Hartree): 0.135005
Internal energy at 0 K (Hartree): -417.972417
Internal energy at 298.15 K (Hartree): -417.962727
Enthalpy at 298.15 K (Hartree): -417.961783
Free energy at 298.15 K (Hartree): -418.008696
Heat capacity at 298.15 K (cal/mol K): 33.633
Atomization energy at 0 K (kcal/mol): -1667.4796657001
Atomization energy at 298.15 K (kcal/mol): -1676.508265192
Atomization enthalpy at 298.15 K (kcal/mol): -1685.9911812001
Atomization free energy at 298.15 K (kcal/mol): -1553.744914468