Molecule SMILES: CCC1OC(=N)C(=N)O1
Rotational constants A, B, C (GHz): 3.25259, 1.20056, 0.92842
Dipole moment mu (Debye): 1.8089
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.2808
LUMO energy (Hartree): -0.0482
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1258.4509
Zero-point vibrational energy (Hartree): 0.136147
Internal energy at 0 K (Hartree): -455.175679
Internal energy at 298.15 K (Hartree): -455.167194
Enthalpy at 298.15 K (Hartree): -455.16625
Free energy at 298.15 K (Hartree): -455.209559
Heat capacity at 298.15 K (cal/mol K): 31.009
Atomization energy at 0 K (kcal/mol): -1658.3525472951
Atomization energy at 298.15 K (kcal/mol): -1668.1366676231
Atomization enthalpy at 298.15 K (kcal/mol): -1677.619583631
Atomization free energy at 298.15 K (kcal/mol): -1542.8563783001