Molecule SMILES: NC(C#C)C1=NCCO1
Rotational constants A, B, C (GHz): 2.99354, 1.21046, 0.95924
Dipole moment mu (Debye): 2.46
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1238.7783
Zero-point vibrational energy (Hartree): 0.135967
Internal energy at 0 K (Hartree): -417.975941
Internal energy at 298.15 K (Hartree): -417.966754
Enthalpy at 298.15 K (Hartree): -417.96581
Free energy at 298.15 K (Hartree): -418.011022
Heat capacity at 298.15 K (cal/mol K): 32.413
Atomization energy at 0 K (kcal/mol): -1669.691007416
Atomization energy at 298.15 K (kcal/mol): -1679.035243935
Atomization enthalpy at 298.15 K (kcal/mol): -1688.518159943
Atomization free energy at 298.15 K (kcal/mol): -1555.2045004021