Molecule SMILES: C#CCOC1=NCCN1
Rotational constants A, B, C (GHz): 6.43017, 0.78306, 0.7097
Dipole moment mu (Debye): 1.608
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1549.1255
Zero-point vibrational energy (Hartree): 0.136365
Internal energy at 0 K (Hartree): -417.981177
Internal energy at 298.15 K (Hartree): -417.972459
Enthalpy at 298.15 K (Hartree): -417.971515
Free energy at 298.15 K (Hartree): -418.015585
Heat capacity at 298.15 K (cal/mol K): 31.438
Atomization energy at 0 K (kcal/mol): -1672.97664454
Atomization energy at 298.15 K (kcal/mol): -1682.61518278
Atomization enthalpy at 298.15 K (kcal/mol): -1692.098098788
Atomization free energy at 298.15 K (kcal/mol): -1558.067823969