Molecule SMILES: O=C1NC2CC2(O1)C#N
Rotational constants A, B, C (GHz): 3.6324, 1.32798, 1.11154
Dipole moment mu (Debye): 5.413
Isotropic polarizability alpha (Bohr^3): 63.49
HOMO energy (Hartree): -0.2796
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1032.9945
Zero-point vibrational energy (Hartree): 0.090006
Internal energy at 0 K (Hartree): -452.780169
Internal energy at 298.15 K (Hartree): -452.772972
Enthalpy at 298.15 K (Hartree): -452.772028
Free energy at 298.15 K (Hartree): -452.811987
Heat capacity at 298.15 K (cal/mol K): 27.002
Atomization energy at 0 K (kcal/mol): -1410.851702533
Atomization energy at 298.15 K (kcal/mol): -1417.889843477
Atomization enthalpy at 298.15 K (kcal/mol): -1425.000775465
Atomization free energy at 298.15 K (kcal/mol): -1320.803533524