Molecule SMILES: NC1=NCC2OC12C#N
Rotational constants A, B, C (GHz): 2.64867, 1.71043, 1.18613
Dipole moment mu (Debye): 1.9213
Isotropic polarizability alpha (Bohr^3): 68.48
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 997.7612
Zero-point vibrational energy (Hartree): 0.10189
Internal energy at 0 K (Hartree): -432.868156
Internal energy at 298.15 K (Hartree): -432.860588
Enthalpy at 298.15 K (Hartree): -432.859643
Free energy at 298.15 K (Hartree): -432.90006
Heat capacity at 298.15 K (cal/mol K): 28.726
Atomization energy at 0 K (kcal/mol): -1453.793398421
Atomization energy at 298.15 K (kcal/mol): -1461.48728627
Atomization enthalpy at 298.15 K (kcal/mol): -1469.190586754
Atomization free energy at 298.15 K (kcal/mol): -1357.061631053