Molecule SMILES: CC1(NC(=N)C1O)C#C
Rotational constants A, B, C (GHz): 2.71607, 1.25953, 1.13035
Dipole moment mu (Debye): 2.8038
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1148.7996
Zero-point vibrational energy (Hartree): 0.133364
Internal energy at 0 K (Hartree): -417.961643
Internal energy at 298.15 K (Hartree): -417.952147
Enthalpy at 298.15 K (Hartree): -417.951202
Free energy at 298.15 K (Hartree): -417.995577
Heat capacity at 298.15 K (cal/mol K): 35.433
Atomization energy at 0 K (kcal/mol): -1660.718883734
Atomization energy at 298.15 K (kcal/mol): -1669.8692199721
Atomization enthalpy at 298.15 K (kcal/mol): -1679.351508471
Atomization free energy at 298.15 K (kcal/mol): -1545.512623897