Molecule SMILES: CC1=NC(CCO1)C#N
Rotational constants A, B, C (GHz): 2.7741, 1.33207, 1.09332
Dipole moment mu (Debye): 4.2056
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1146.2108
Zero-point vibrational energy (Hartree): 0.137037
Internal energy at 0 K (Hartree): -418.045021
Internal energy at 298.15 K (Hartree): -418.036631
Enthalpy at 298.15 K (Hartree): -418.035687
Free energy at 298.15 K (Hartree): -418.078376
Heat capacity at 298.15 K (cal/mol K): 30.608
Atomization energy at 0 K (kcal/mol): -1713.0393291361
Atomization energy at 298.15 K (kcal/mol): -1722.8836903281
Atomization enthalpy at 298.15 K (kcal/mol): -1732.366606336
Atomization free energy at 298.15 K (kcal/mol): -1597.469741588