Molecule SMILES: COC1=NN(C)C(=N)O1
Rotational constants A, B, C (GHz): 3.58622, 1.21066, 0.91561
Dipole moment mu (Debye): 2.9202
Isotropic polarizability alpha (Bohr^3): 69.85
HOMO energy (Hartree): -0.1991
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 1241.6721
Zero-point vibrational energy (Hartree): 0.123632
Internal energy at 0 K (Hartree): -471.207345
Internal energy at 298.15 K (Hartree): -471.198179
Enthalpy at 298.15 K (Hartree): -471.197235
Free energy at 298.15 K (Hartree): -471.243533
Heat capacity at 298.15 K (cal/mol K): 31.242
Atomization energy at 0 K (kcal/mol): -1529.619075945
Atomization energy at 298.15 K (kcal/mol): -1538.086682391
Atomization enthalpy at 298.15 K (kcal/mol): -1546.976602394
Atomization free energy at 298.15 K (kcal/mol): -1421.948571689