Molecule SMILES: C1C(CN1)(CCO)C#N
Rotational constants A, B, C (GHz): 2.12759, 1.19933, 0.895
Dipole moment mu (Debye): 2.4293
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1338.0986
Zero-point vibrational energy (Hartree): 0.159501
Internal energy at 0 K (Hartree): -419.186925
Internal energy at 298.15 K (Hartree): -419.17745
Enthalpy at 298.15 K (Hartree): -419.176506
Free energy at 298.15 K (Hartree): -419.22166
Heat capacity at 298.15 K (cal/mol K): 34.038
Atomization energy at 0 K (kcal/mol): -1801.742746358
Atomization energy at 298.15 K (kcal/mol): -1812.683365773
Atomization enthalpy at 298.15 K (kcal/mol): -1823.352273791
Atomization free energy at 298.15 K (kcal/mol): -1673.668159458