Molecule SMILES: OCC1=COC(=N)N1
Rotational constants A, B, C (GHz): 6.63028, 1.2533, 1.06931
Dipole moment mu (Debye): 2.5981
Isotropic polarizability alpha (Bohr^3): 61.13
HOMO energy (Hartree): -0.1953
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1035.3049
Zero-point vibrational energy (Hartree): 0.107552
Internal energy at 0 K (Hartree): -415.871053
Internal energy at 298.15 K (Hartree): -415.863378
Enthalpy at 298.15 K (Hartree): -415.862433
Free energy at 298.15 K (Hartree): -415.90335
Heat capacity at 298.15 K (cal/mol K): 27.641
Atomization energy at 0 K (kcal/mol): -1371.3876615231
Atomization energy at 298.15 K (kcal/mol): -1379.0137784
Atomization enthalpy at 298.15 K (kcal/mol): -1386.717706393
Atomization free energy at 298.15 K (kcal/mol): -1277.396225958