Molecule SMILES: CC1C(C#N)N1CCO
Rotational constants A, B, C (GHz): 2.65611, 1.02212, 0.90318
Dipole moment mu (Debye): 3.0856
Isotropic polarizability alpha (Bohr^3): 77.3
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1357.8363
Zero-point vibrational energy (Hartree): 0.158222
Internal energy at 0 K (Hartree): -419.185271
Internal energy at 298.15 K (Hartree): -419.175574
Enthalpy at 298.15 K (Hartree): -419.17463
Free energy at 298.15 K (Hartree): -419.220509
Heat capacity at 298.15 K (cal/mol K): 34.8
Atomization energy at 0 K (kcal/mol): -1800.704846472
Atomization energy at 298.15 K (kcal/mol): -1811.506158889
Atomization enthalpy at 298.15 K (kcal/mol): -1822.175066907
Atomization free energy at 298.15 K (kcal/mol): -1672.9458965991