Molecule SMILES: NC(=N)C1(CCO1)C#N
Rotational constants A, B, C (GHz): 1.94031, 1.69203, 1.2988
Dipole moment mu (Debye): 4.9745
Isotropic polarizability alpha (Bohr^3): 70.37
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1056.4536
Zero-point vibrational energy (Hartree): 0.124382
Internal energy at 0 K (Hartree): -434.060421
Internal energy at 298.15 K (Hartree): -434.051631
Enthalpy at 298.15 K (Hartree): -434.050687
Free energy at 298.15 K (Hartree): -434.094614
Heat capacity at 298.15 K (cal/mol K): 31.939
Atomization energy at 0 K (kcal/mol): -1574.098796392
Atomization energy at 298.15 K (kcal/mol): -1582.802973731
Atomization enthalpy at 298.15 K (kcal/mol): -1591.692893734
Atomization free energy at 298.15 K (kcal/mol): -1465.432435353