Molecule SMILES: CC(C)OCC(N)C#N
Rotational constants A, B, C (GHz): 2.69154, 0.82174, 0.74763
Dipole moment mu (Debye): 3.3688
Isotropic polarizability alpha (Bohr^3): 80.13
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2916
Electronic spatial extent r2 (Bohr^2): 1643.0064
Zero-point vibrational energy (Hartree): 0.180474
Internal energy at 0 K (Hartree): -420.412055
Internal energy at 298.15 K (Hartree): -420.401031
Enthalpy at 298.15 K (Hartree): -420.400087
Free energy at 298.15 K (Hartree): -420.449552
Heat capacity at 298.15 K (cal/mol K): 38.659
Atomization energy at 0 K (kcal/mol): -1942.6712276141
Atomization energy at 298.15 K (kcal/mol): -1954.416941076
Atomization enthalpy at 298.15 K (kcal/mol): -1966.271841104
Atomization free energy at 298.15 K (kcal/mol): -1802.9588588