Molecule SMILES: CC(C)C(CO)C#N
Rotational constants A, B, C (GHz): 2.55695, 1.58532, 1.03734
Dipole moment mu (Debye): 3.4494
Isotropic polarizability alpha (Bohr^3): 71.68
HOMO energy (Hartree): -0.2813
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 1146.594
Zero-point vibrational energy (Hartree): 0.163984
Internal energy at 0 K (Hartree): -365.082627
Internal energy at 298.15 K (Hartree): -365.073051
Enthalpy at 298.15 K (Hartree): -365.072107
Free energy at 298.15 K (Hartree): -365.116929
Heat capacity at 298.15 K (cal/mol K): 34.258
Atomization energy at 0 K (kcal/mol): -1788.7470349681
Atomization energy at 298.15 K (kcal/mol): -1799.6242759741
Atomization enthalpy at 298.15 K (kcal/mol): -1810.293811501
Atomization free energy at 298.15 K (kcal/mol): -1663.1504811091