Molecule SMILES: COC1=C(C)OC(=N)N1
Rotational constants A, B, C (GHz): 2.52433, 1.38435, 0.93893
Dipole moment mu (Debye): 3.4279
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.1874
LUMO energy (Hartree): 0.0417
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1239.3506
Zero-point vibrational energy (Hartree): 0.134928
Internal energy at 0 K (Hartree): -455.160703
Internal energy at 298.15 K (Hartree): -455.151496
Enthalpy at 298.15 K (Hartree): -455.150551
Free energy at 298.15 K (Hartree): -455.19489
Heat capacity at 298.15 K (cal/mol K): 33.087
Atomization energy at 0 K (kcal/mol): -1648.9549725111
Atomization energy at 298.15 K (kcal/mol): -1658.286031341
Atomization enthalpy at 298.15 K (kcal/mol): -1667.76831984
Atomization free energy at 298.15 K (kcal/mol): -1533.6514487791