Molecule SMILES: OCC1OC2C1NC2=N
Rotational constants A, B, C (GHz): 3.11386, 1.19117, 1.15249
Dipole moment mu (Debye): 3.4921
Isotropic polarizability alpha (Bohr^3): 70.03
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1129.7986
Zero-point vibrational energy (Hartree): 0.136758
Internal energy at 0 K (Hartree): -455.096305
Internal energy at 298.15 K (Hartree): -455.088288
Enthalpy at 298.15 K (Hartree): -455.087344
Free energy at 298.15 K (Hartree): -455.129296
Heat capacity at 298.15 K (cal/mol K): 30.374
Atomization energy at 0 K (kcal/mol): -1608.544647929
Atomization energy at 298.15 K (kcal/mol): -1618.622442469
Atomization enthalpy at 298.15 K (kcal/mol): -1628.105358477
Atomization free energy at 298.15 K (kcal/mol): -1492.490623433