Molecule SMILES: O=C1OC2CNC=NC12
Rotational constants A, B, C (GHz): 2.96359, 1.69071, 1.33053
Dipole moment mu (Debye): 5.7931
Isotropic polarizability alpha (Bohr^3): 65.9
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 944.9943
Zero-point vibrational energy (Hartree): 0.115868
Internal energy at 0 K (Hartree): -453.976924
Internal energy at 298.15 K (Hartree): -453.969996
Enthalpy at 298.15 K (Hartree): -453.969052
Free energy at 298.15 K (Hartree): -454.008645
Heat capacity at 298.15 K (cal/mol K): 26.191
Atomization energy at 0 K (kcal/mol): -1533.974615914
Atomization energy at 298.15 K (kcal/mol): -1542.9586622671
Atomization enthalpy at 298.15 K (kcal/mol): -1551.255586265
Atomization free energy at 298.15 K (kcal/mol): -1430.4946167601