Molecule SMILES: CC1OC11CNC1C#N
Rotational constants A, B, C (GHz): 2.43307, 1.34603, 1.05567
Dipole moment mu (Debye): 3.8065
Isotropic polarizability alpha (Bohr^3): 73.25
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1178.3975
Zero-point vibrational energy (Hartree): 0.135221
Internal energy at 0 K (Hartree): -417.975353
Internal energy at 298.15 K (Hartree): -417.966694
Enthalpy at 298.15 K (Hartree): -417.96575
Free energy at 298.15 K (Hartree): -418.008961
Heat capacity at 298.15 K (cal/mol K): 31.606
Atomization energy at 0 K (kcal/mol): -1669.322032124
Atomization energy at 298.15 K (kcal/mol): -1678.9975933951
Atomization enthalpy at 298.15 K (kcal/mol): -1688.480509403
Atomization free energy at 298.15 K (kcal/mol): -1553.9112043531