Molecule SMILES: CN1C(CCO)C1C#N
Rotational constants A, B, C (GHz): 2.53141, 0.96859, 0.85555
Dipole moment mu (Debye): 4.2807
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1417.5443
Zero-point vibrational energy (Hartree): 0.157817
Internal energy at 0 K (Hartree): -419.178754
Internal energy at 298.15 K (Hartree): -419.168776
Enthalpy at 298.15 K (Hartree): -419.167832
Free energy at 298.15 K (Hartree): -419.214211
Heat capacity at 298.15 K (cal/mol K): 35.238
Atomization energy at 0 K (kcal/mol): -1796.6153703191
Atomization energy at 298.15 K (kcal/mol): -1807.240352707
Atomization enthalpy at 298.15 K (kcal/mol): -1817.909260725
Atomization free energy at 298.15 K (kcal/mol): -1668.993844917