Molecule SMILES: CCOC1=COC(=N)N1
Rotational constants A, B, C (GHz): 4.07245, 0.96454, 0.88872
Dipole moment mu (Debye): 3.5198
Isotropic polarizability alpha (Bohr^3): 72.64
HOMO energy (Hartree): -0.1925
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1343.0114
Zero-point vibrational energy (Hartree): 0.135436
Internal energy at 0 K (Hartree): -455.155056
Internal energy at 298.15 K (Hartree): -455.146236
Enthalpy at 298.15 K (Hartree): -455.145292
Free energy at 298.15 K (Hartree): -455.189517
Heat capacity at 298.15 K (cal/mol K): 32.226
Atomization energy at 0 K (kcal/mol): -1645.4114291881
Atomization energy at 298.15 K (kcal/mol): -1654.9853340011
Atomization enthalpy at 298.15 K (kcal/mol): -1664.468250009
Atomization free energy at 298.15 K (kcal/mol): -1530.2798429221