Molecule SMILES: CC(C#N)C1OCCO1
Rotational constants A, B, C (GHz): 3.09169, 1.18826, 0.90979
Dipole moment mu (Debye): 4.9049
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 1267.8563
Zero-point vibrational energy (Hartree): 0.147579
Internal energy at 0 K (Hartree): -439.10253
Internal energy at 298.15 K (Hartree): -439.093529
Enthalpy at 298.15 K (Hartree): -439.092585
Free energy at 298.15 K (Hartree): -439.137615
Heat capacity at 298.15 K (cal/mol K): 31.722
Atomization energy at 0 K (kcal/mol): -1761.055062798
Atomization energy at 298.15 K (kcal/mol): -1771.404568735
Atomization enthalpy at 298.15 K (kcal/mol): -1781.480480748
Atomization free energy at 298.15 K (kcal/mol): -1639.937668181