Molecule SMILES: O=C1OC=NCC11CN1
Rotational constants A, B, C (GHz): 2.65458, 1.85295, 1.23017
Dipole moment mu (Debye): 1.4059
Isotropic polarizability alpha (Bohr^3): 66.11
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 969.9823
Zero-point vibrational energy (Hartree): 0.114529
Internal energy at 0 K (Hartree): -453.960419
Internal energy at 298.15 K (Hartree): -453.953215
Enthalpy at 298.15 K (Hartree): -453.952271
Free energy at 298.15 K (Hartree): -453.992333
Heat capacity at 298.15 K (cal/mol K): 27.142
Atomization energy at 0 K (kcal/mol): -1523.617579869
Atomization energy at 298.15 K (kcal/mol): -1532.428433738
Atomization enthalpy at 298.15 K (kcal/mol): -1540.725357736
Atomization free energy at 298.15 K (kcal/mol): -1420.258689952