Molecule SMILES: CCC1=C(N)OC(=N)N1
Rotational constants A, B, C (GHz): 2.42247, 1.33274, 0.91039
Dipole moment mu (Debye): 3.1341
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.1837
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1290.632
Zero-point vibrational energy (Hartree): 0.147821
Internal energy at 0 K (Hartree): -435.298473
Internal energy at 298.15 K (Hartree): -435.289012
Enthalpy at 298.15 K (Hartree): -435.288068
Free energy at 298.15 K (Hartree): -435.333009
Heat capacity at 298.15 K (cal/mol K): 34.512
Atomization energy at 0 K (kcal/mol): -1723.135948946
Atomization energy at 298.15 K (kcal/mol): -1733.1961732341
Atomization enthalpy at 298.15 K (kcal/mol): -1743.2720852471
Atomization free energy at 298.15 K (kcal/mol): -1601.3138617221