Molecule SMILES: CCC(C)(CO)C#N
Rotational constants A, B, C (GHz): 2.63638, 1.59265, 1.29351
Dipole moment mu (Debye): 3.1774
Isotropic polarizability alpha (Bohr^3): 71.18
HOMO energy (Hartree): -0.2825
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 1047.1858
Zero-point vibrational energy (Hartree): 0.163819
Internal energy at 0 K (Hartree): -365.084362
Internal energy at 298.15 K (Hartree): -365.074772
Enthalpy at 298.15 K (Hartree): -365.073828
Free energy at 298.15 K (Hartree): -365.118186
Heat capacity at 298.15 K (cal/mol K): 34.656
Atomization energy at 0 K (kcal/mol): -1789.8357630831
Atomization energy at 298.15 K (kcal/mol): -1800.7042189631
Atomization enthalpy at 298.15 K (kcal/mol): -1811.37375449
Atomization free energy at 298.15 K (kcal/mol): -1663.939259922