Molecule SMILES: O=C1NC=NCC2OC12
Rotational constants A, B, C (GHz): 2.40119, 1.9854, 1.18073
Dipole moment mu (Debye): 2.5096
Isotropic polarizability alpha (Bohr^3): 66.79
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 982.2632
Zero-point vibrational energy (Hartree): 0.114801
Internal energy at 0 K (Hartree): -453.950919
Internal energy at 298.15 K (Hartree): -453.943786
Enthalpy at 298.15 K (Hartree): -453.942842
Free energy at 298.15 K (Hartree): -453.982811
Heat capacity at 298.15 K (cal/mol K): 27.04
Atomization energy at 0 K (kcal/mol): -1517.656244369
Atomization energy at 298.15 K (kcal/mol): -1526.511651377
Atomization enthalpy at 298.15 K (kcal/mol): -1534.808575375
Atomization free energy at 298.15 K (kcal/mol): -1414.283549254