Molecule SMILES: CCC(C)(OC)C#N
Rotational constants A, B, C (GHz): 2.45918, 1.71063, 1.3478
Dipole moment mu (Debye): 3.3447
Isotropic polarizability alpha (Bohr^3): 71.92
HOMO energy (Hartree): -0.2793
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 1033.9485
Zero-point vibrational energy (Hartree): 0.162712
Internal energy at 0 K (Hartree): -365.073818
Internal energy at 298.15 K (Hartree): -365.064025
Enthalpy at 298.15 K (Hartree): -365.06308
Free energy at 298.15 K (Hartree): -365.107975
Heat capacity at 298.15 K (cal/mol K): 34.787
Atomization energy at 0 K (kcal/mol): -1783.2193081871
Atomization energy at 298.15 K (kcal/mol): -1793.9603797401
Atomization enthalpy at 298.15 K (kcal/mol): -1804.629287758
Atomization free energy at 298.15 K (kcal/mol): -1657.5317655231