Molecule SMILES: CCC1OC=NC1C#C
Rotational constants A, B, C (GHz): 2.15858, 1.55209, 0.9909
Dipole moment mu (Debye): 1.8573
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1208.4342
Zero-point vibrational energy (Hartree): 0.146919
Internal energy at 0 K (Hartree): -401.930136
Internal energy at 298.15 K (Hartree): -401.921185
Enthalpy at 298.15 K (Hartree): -401.920241
Free energy at 298.15 K (Hartree): -401.964706
Heat capacity at 298.15 K (cal/mol K): 32.686
Atomization energy at 0 K (kcal/mol): -1789.5521290151
Atomization energy at 298.15 K (kcal/mol): -1799.933637911
Atomization enthalpy at 298.15 K (kcal/mol): -1810.009549924
Atomization free energy at 298.15 K (kcal/mol): -1668.367590935