Molecule SMILES: CCCC1=COC(=N)N1
Rotational constants A, B, C (GHz): 4.61857, 0.79863, 0.71343
Dipole moment mu (Debye): 3.8529
Isotropic polarizability alpha (Bohr^3): 80.28
HOMO energy (Hartree): -0.1881
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1609.2864
Zero-point vibrational energy (Hartree): 0.159312
Internal energy at 0 K (Hartree): -419.242193
Internal energy at 298.15 K (Hartree): -419.232865
Enthalpy at 298.15 K (Hartree): -419.231921
Free energy at 298.15 K (Hartree): -419.277051
Heat capacity at 298.15 K (cal/mol K): 33.948
Atomization energy at 0 K (kcal/mol): -1836.4239137701
Atomization energy at 298.15 K (kcal/mol): -1847.4567770081
Atomization enthalpy at 298.15 K (kcal/mol): -1858.125685026
Atomization free energy at 298.15 K (kcal/mol): -1708.426510477