Molecule SMILES: CCC1=C(O)NC(=N)O1
Rotational constants A, B, C (GHz): 2.32402, 1.39584, 0.92137
Dipole moment mu (Debye): 3.0461
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.1887
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1258.6053
Zero-point vibrational energy (Hartree): 0.135283
Internal energy at 0 K (Hartree): -455.170776
Internal energy at 298.15 K (Hartree): -455.161693
Enthalpy at 298.15 K (Hartree): -455.160749
Free energy at 298.15 K (Hartree): -455.20473
Heat capacity at 298.15 K (cal/mol K): 33.399
Atomization energy at 0 K (kcal/mol): -1655.2758706681
Atomization energy at 298.15 K (kcal/mol): -1664.684740614
Atomization enthalpy at 298.15 K (kcal/mol): -1674.1676566221
Atomization free energy at 298.15 K (kcal/mol): -1539.8261373391