Molecule SMILES: NC1=NC(CCO1)C#C
Rotational constants A, B, C (GHz): 2.78886, 1.34338, 1.10735
Dipole moment mu (Debye): 2.1609
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0437
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1132.5676
Zero-point vibrational energy (Hartree): 0.137072
Internal energy at 0 K (Hartree): -417.994828
Internal energy at 298.15 K (Hartree): -417.986455
Enthalpy at 298.15 K (Hartree): -417.98551
Free energy at 298.15 K (Hartree): -418.027756
Heat capacity at 298.15 K (cal/mol K): 32.185
Atomization energy at 0 K (kcal/mol): -1681.542769899
Atomization energy at 298.15 K (kcal/mol): -1691.397798744
Atomization enthalpy at 298.15 K (kcal/mol): -1700.880087243
Atomization free energy at 298.15 K (kcal/mol): -1565.705236008