Molecule SMILES: NC1C(=N)OCOC1=N
Rotational constants A, B, C (GHz): 2.44447, 1.62406, 1.29762
Dipole moment mu (Debye): 2.4655
Isotropic polarizability alpha (Bohr^3): 67.79
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1012.2812
Zero-point vibrational energy (Hartree): 0.126967
Internal energy at 0 K (Hartree): -471.212696
Internal energy at 298.15 K (Hartree): -471.204785
Enthalpy at 298.15 K (Hartree): -471.203841
Free energy at 298.15 K (Hartree): -471.245293
Heat capacity at 298.15 K (cal/mol K): 29.721
Atomization energy at 0 K (kcal/mol): -1532.976876604
Atomization energy at 298.15 K (kcal/mol): -1542.232006845
Atomization enthalpy at 298.15 K (kcal/mol): -1551.121926848
Atomization free energy at 298.15 K (kcal/mol): -1423.052987529