Molecule SMILES: OCC1OC(=N)NC1=N
Rotational constants A, B, C (GHz): 2.26875, 1.50515, 0.95168
Dipole moment mu (Debye): 1.3015
Isotropic polarizability alpha (Bohr^3): 69.64
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1182.5085
Zero-point vibrational energy (Hartree): 0.125639
Internal energy at 0 K (Hartree): -471.234087
Internal energy at 298.15 K (Hartree): -471.225764
Enthalpy at 298.15 K (Hartree): -471.22482
Free energy at 298.15 K (Hartree): -471.267564
Heat capacity at 298.15 K (cal/mol K): 30.796
Atomization energy at 0 K (kcal/mol): -1546.399921623
Atomization energy at 298.15 K (kcal/mol): -1555.396518156
Atomization enthalpy at 298.15 K (kcal/mol): -1564.286438159
Atomization free energy at 298.15 K (kcal/mol): -1437.028240468