Molecule SMILES: CC(C#N)C1=NC=NO1
Rotational constants A, B, C (GHz): 3.34805, 1.17136, 1.06758
Dipole moment mu (Debye): 3.7956
Isotropic polarizability alpha (Bohr^3): 66.89
HOMO energy (Hartree): -0.3084
LUMO energy (Hartree): -0.0469
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1133.4399
Zero-point vibrational energy (Hartree): 0.101537
Internal energy at 0 K (Hartree): -432.880662
Internal energy at 298.15 K (Hartree): -432.872704
Enthalpy at 298.15 K (Hartree): -432.871759
Free energy at 298.15 K (Hartree): -432.914505
Heat capacity at 298.15 K (cal/mol K): 27.67
Atomization energy at 0 K (kcal/mol): -1461.641025975
Atomization energy at 298.15 K (kcal/mol): -1469.090185314
Atomization enthalpy at 298.15 K (kcal/mol): -1476.793485798
Atomization free energy at 298.15 K (kcal/mol): -1366.125998558