Molecule SMILES: CC(C)C(O)(CN)C#N
Rotational constants A, B, C (GHz): 2.03621, 1.25666, 1.17247
Dipole moment mu (Debye): 2.9588
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1248.4414
Zero-point vibrational energy (Hartree): 0.180581
Internal energy at 0 K (Hartree): -420.418391
Internal energy at 298.15 K (Hartree): -420.407468
Enthalpy at 298.15 K (Hartree): -420.406523
Free energy at 298.15 K (Hartree): -420.45389
Heat capacity at 298.15 K (cal/mol K): 40.009
Atomization energy at 0 K (kcal/mol): -1946.6471246381
Atomization energy at 298.15 K (kcal/mol): -1958.456216509
Atomization enthalpy at 298.15 K (kcal/mol): -1970.310489028
Atomization free energy at 298.15 K (kcal/mol): -1805.680992842