Molecule SMILES: N=C1OC2C(C#N)C12
Rotational constants A, B, C (GHz): 3.65923, 1.91519, 1.59402
Dipole moment mu (Debye): 4.8097
Isotropic polarizability alpha (Bohr^3): 60.24
HOMO energy (Hartree): -0.2843
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 791.0535
Zero-point vibrational energy (Hartree): 0.084291
Internal energy at 0 K (Hartree): -377.494559
Internal energy at 298.15 K (Hartree): -377.488154
Enthalpy at 298.15 K (Hartree): -377.48721
Free energy at 298.15 K (Hartree): -377.525366
Heat capacity at 298.15 K (cal/mol K): 23.682
Atomization energy at 0 K (kcal/mol): -1272.152760754
Atomization energy at 298.15 K (kcal/mol): -1278.799336082
Atomization enthalpy at 298.15 K (kcal/mol): -1285.317899574
Atomization free energy at 298.15 K (kcal/mol): -1190.853322223