Molecule SMILES: CC1(NC(=N)C1O)C#N
Rotational constants A, B, C (GHz): 2.70699, 1.27018, 1.13521
Dipole moment mu (Debye): 4.1882
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1122.4248
Zero-point vibrational energy (Hartree): 0.123022
Internal energy at 0 K (Hartree): -434.067623
Internal energy at 298.15 K (Hartree): -434.058461
Enthalpy at 298.15 K (Hartree): -434.057517
Free energy at 298.15 K (Hartree): -434.101407
Heat capacity at 298.15 K (cal/mol K): 33.386
Atomization energy at 0 K (kcal/mol): -1578.61811621
Atomization energy at 298.15 K (kcal/mol): -1587.0888602011
Atomization enthalpy at 298.15 K (kcal/mol): -1595.978780204
Atomization free energy at 298.15 K (kcal/mol): -1469.69510399