Molecule SMILES: CC(C#N)C1=CN=NO1
Rotational constants A, B, C (GHz): 3.3465, 1.13115, 1.04318
Dipole moment mu (Debye): 4.6866
Isotropic polarizability alpha (Bohr^3): 68.07
HOMO energy (Hartree): -0.2929
LUMO energy (Hartree): -0.0577
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1152.1795
Zero-point vibrational energy (Hartree): 0.100422
Internal energy at 0 K (Hartree): -432.857215
Internal energy at 298.15 K (Hartree): -432.849128
Enthalpy at 298.15 K (Hartree): -432.848184
Free energy at 298.15 K (Hartree): -432.890853
Heat capacity at 298.15 K (cal/mol K): 28.425
Atomization energy at 0 K (kcal/mol): -1446.927822452
Atomization energy at 298.15 K (kcal/mol): -1454.29603313
Atomization enthalpy at 298.15 K (kcal/mol): -1461.999961123
Atomization free energy at 298.15 K (kcal/mol): -1351.28415569