Molecule SMILES: COC1OC(=N)NC1=N
Rotational constants A, B, C (GHz): 2.35965, 1.54836, 0.99483
Dipole moment mu (Debye): 0.8021
Isotropic polarizability alpha (Bohr^3): 70.8
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 1164.7775
Zero-point vibrational energy (Hartree): 0.124958
Internal energy at 0 K (Hartree): -471.228286
Internal energy at 298.15 K (Hartree): -471.219823
Enthalpy at 298.15 K (Hartree): -471.218879
Free energy at 298.15 K (Hartree): -471.261991
Heat capacity at 298.15 K (cal/mol K): 30.61
Atomization energy at 0 K (kcal/mol): -1542.7597419141
Atomization energy at 298.15 K (kcal/mol): -1551.668487187
Atomization enthalpy at 298.15 K (kcal/mol): -1560.5584071901
Atomization free energy at 298.15 K (kcal/mol): -1433.531132811