Molecule SMILES: CC(C)OCC#N
Rotational constants A, B, C (GHz): 6.60603, 1.25987, 1.1183
Dipole moment mu (Debye): 4.7243
Isotropic polarizability alpha (Bohr^3): 62.39
HOMO energy (Hartree): -0.2789
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 1042.7896
Zero-point vibrational energy (Hartree): 0.134527
Internal energy at 0 K (Hartree): -325.784384
Internal energy at 298.15 K (Hartree): -325.775982
Enthalpy at 298.15 K (Hartree): -325.775038
Free energy at 298.15 K (Hartree): -325.817748
Heat capacity at 298.15 K (cal/mol K): 28.771
Atomization energy at 0 K (kcal/mol): -1505.787539143
Atomization energy at 298.15 K (kcal/mol): -1514.735189974
Atomization enthalpy at 298.15 K (kcal/mol): -1523.626364995
Atomization free energy at 298.15 K (kcal/mol): -1402.100462019