Molecule SMILES: CNC1C(C#N)C1(C)O
Rotational constants A, B, C (GHz): 1.90532, 1.44893, 1.0529
Dipole moment mu (Debye): 2.5125
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1230.6982
Zero-point vibrational energy (Hartree): 0.15714
Internal energy at 0 K (Hartree): -419.196659
Internal energy at 298.15 K (Hartree): -419.186509
Enthalpy at 298.15 K (Hartree): -419.185565
Free energy at 298.15 K (Hartree): -419.231586
Heat capacity at 298.15 K (cal/mol K): 36.871
Atomization energy at 0 K (kcal/mol): -1807.850918964
Atomization energy at 298.15 K (kcal/mol): -1818.367969804
Atomization enthalpy at 298.15 K (kcal/mol): -1829.036877822
Atomization free energy at 298.15 K (kcal/mol): -1679.896813792