Molecule SMILES: C1C(CN1CC#N)CO
Rotational constants A, B, C (GHz): 5.91356, 0.68419, 0.64731
Dipole moment mu (Debye): 3.5318
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1682.3873
Zero-point vibrational energy (Hartree): 0.158927
Internal energy at 0 K (Hartree): -419.182441
Internal energy at 298.15 K (Hartree): -419.173039
Enthalpy at 298.15 K (Hartree): -419.172095
Free energy at 298.15 K (Hartree): -419.217669
Heat capacity at 298.15 K (cal/mol K): 33.442
Atomization energy at 0 K (kcal/mol): -1798.928996002
Atomization energy at 298.15 K (kcal/mol): -1809.915423574
Atomization enthalpy at 298.15 K (kcal/mol): -1820.584331592
Atomization free energy at 298.15 K (kcal/mol): -1671.1637710391