Molecule SMILES: NC(=N)C1OCC(=N)O1
Rotational constants A, B, C (GHz): 3.01931, 1.33796, 1.08822
Dipole moment mu (Debye): 1.6113
Isotropic polarizability alpha (Bohr^3): 66.65
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2543
Electronic spatial extent r2 (Bohr^2): 1108.7975
Zero-point vibrational energy (Hartree): 0.125877
Internal energy at 0 K (Hartree): -471.220236
Internal energy at 298.15 K (Hartree): -471.212125
Enthalpy at 298.15 K (Hartree): -471.211181
Free energy at 298.15 K (Hartree): -471.253534
Heat capacity at 298.15 K (cal/mol K): 30.292
Atomization energy at 0 K (kcal/mol): -1537.708294464
Atomization energy at 298.15 K (kcal/mol): -1546.837922905
Atomization enthalpy at 298.15 K (kcal/mol): -1555.727842908
Atomization free energy at 298.15 K (kcal/mol): -1428.224289198