Molecule SMILES: NC1CC1(CCO)C#N
Rotational constants A, B, C (GHz): 1.93339, 1.18611, 0.84733
Dipole moment mu (Debye): 4.2811
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1397.7707
Zero-point vibrational energy (Hartree): 0.158175
Internal energy at 0 K (Hartree): -419.191548
Internal energy at 298.15 K (Hartree): -419.181216
Enthalpy at 298.15 K (Hartree): -419.180272
Free energy at 298.15 K (Hartree): -419.227626
Heat capacity at 298.15 K (cal/mol K): 36.378
Atomization energy at 0 K (kcal/mol): -1804.6437204651
Atomization energy at 298.15 K (kcal/mol): -1815.0465646671
Atomization enthalpy at 298.15 K (kcal/mol): -1825.715472685
Atomization free energy at 298.15 K (kcal/mol): -1677.411878152