Molecule SMILES: CCC1=COC(=N)N1C
Rotational constants A, B, C (GHz): 2.94926, 1.30539, 0.97666
Dipole moment mu (Debye): 3.5914
Isotropic polarizability alpha (Bohr^3): 79.58
HOMO energy (Hartree): -0.1835
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1238.344
Zero-point vibrational energy (Hartree): 0.159154
Internal energy at 0 K (Hartree): -419.239151
Internal energy at 298.15 K (Hartree): -419.229776
Enthalpy at 298.15 K (Hartree): -419.228832
Free energy at 298.15 K (Hartree): -419.273645
Heat capacity at 298.15 K (cal/mol K): 33.94
Atomization energy at 0 K (kcal/mol): -1834.5150313921
Atomization energy at 298.15 K (kcal/mol): -1845.518401707
Atomization enthalpy at 298.15 K (kcal/mol): -1856.1873097251
Atomization free energy at 298.15 K (kcal/mol): -1706.289214823