Molecule SMILES: C1C(CO1)NC(=N)C#N
Rotational constants A, B, C (GHz): 4.45968, 0.79638, 0.74121
Dipole moment mu (Debye): 1.2744
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.05
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1486.5447
Zero-point vibrational energy (Hartree): 0.124575
Internal energy at 0 K (Hartree): -434.049206
Internal energy at 298.15 K (Hartree): -434.040293
Enthalpy at 298.15 K (Hartree): -434.039349
Free energy at 298.15 K (Hartree): -434.08492
Heat capacity at 298.15 K (cal/mol K): 30.815
Atomization energy at 0 K (kcal/mol): -1567.061282957
Atomization energy at 298.15 K (kcal/mol): -1575.688276689
Atomization enthalpy at 298.15 K (kcal/mol): -1584.578196692
Atomization free energy at 298.15 K (kcal/mol): -1459.349363107