Molecule SMILES: CC1=NC(CC#N)CO1
Rotational constants A, B, C (GHz): 3.54906, 0.98732, 0.81363
Dipole moment mu (Debye): 4.9869
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1376.2126
Zero-point vibrational energy (Hartree): 0.136317
Internal energy at 0 K (Hartree): -418.04963
Internal energy at 298.15 K (Hartree): -418.04083
Enthalpy at 298.15 K (Hartree): -418.039886
Free energy at 298.15 K (Hartree): -418.084253
Heat capacity at 298.15 K (cal/mol K): 30.926
Atomization energy at 0 K (kcal/mol): -1715.931518117
Atomization energy at 298.15 K (kcal/mol): -1725.5186006191
Atomization enthalpy at 298.15 K (kcal/mol): -1735.001516627
Atomization free energy at 298.15 K (kcal/mol): -1601.157611981