Molecule SMILES: N#CCC1C2OC=NC12
Rotational constants A, B, C (GHz): 3.68928, 1.18315, 1.11839
Dipole moment mu (Debye): 3.0846
Isotropic polarizability alpha (Bohr^3): 68.07
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1089.5214
Zero-point vibrational energy (Hartree): 0.114267
Internal energy at 0 K (Hartree): -416.810968
Internal energy at 298.15 K (Hartree): -416.803615
Enthalpy at 298.15 K (Hartree): -416.802671
Free energy at 298.15 K (Hartree): -416.844006
Heat capacity at 298.15 K (cal/mol K): 27.04
Atomization energy at 0 K (kcal/mol): -1566.511585073
Atomization energy at 298.15 K (kcal/mol): -1575.22956761
Atomization enthalpy at 298.15 K (kcal/mol): -1583.526491608
Atomization free energy at 298.15 K (kcal/mol): -1464.114038944